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1456632-40-8 | Benzoic acid, 4-[[(4-cyclohexylphenyl)methyl][2-[methyl[(2,3,4,5,6-pentafluorophenyl)sulfonyl]amino]acetyl]amino]-
CAS No: 1456632-40-8 Catalog No: AG001D9E MDL No:MFCD28143917
Product Description
Catalog Number:
AG001D9E
Chemical Name:
Benzoic acid, 4-[[(4-cyclohexylphenyl)methyl][2-[methyl[(2,3,4,5,6-pentafluorophenyl)sulfonyl]amino]acetyl]amino]-
CAS Number:
1456632-40-8
Molecular Formula:
C29H27F5N2O5S
Molecular Weight:
610.5921
MDL Number:
MFCD28143917
IUPAC Name:
4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]benzoic acid
InChI:
InChI=1S/C29H27F5N2O5S/c1-35(42(40,41)28-26(33)24(31)23(30)25(32)27(28)34)16-22(37)36(21-13-11-20(12-14-21)29(38)39)15-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h7-14,18H,2-6,15-16H2,1H3,(H,38,39)
InChI Key:
VFPYGNNOSJWBHF-UHFFFAOYSA-N
SMILES:
O=C(N(c1ccc(cc1)C(=O)O)Cc1ccc(cc1)C1CCCCC1)CN(S(=O)(=O)c1c(F)c(F)c(c(c1F)F)F)C
Properties
Complexity:
1010
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
610.156g/mol
Formal Charge:
0
Heavy Atom Count:
42
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
610.596g/mol
Monoisotopic Mass:
610.156g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
103A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.2
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