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116649-86-6 | 9H-Carbazole-9-propanoic acid, 3-[[(4-fluorophenyl)sulfonyl]amino]-1,2,3,4-tetrahydro-, (3S)-
CAS No: 116649-86-6 Catalog No: AG000CXT MDL No:
Product Description
Catalog Number:
AG000CXT
Chemical Name:
9H-Carbazole-9-propanoic acid, 3-[[(4-fluorophenyl)sulfonyl]amino]-1,2,3,4-tetrahydro-, (3S)-
CAS Number:
116649-86-6
Molecular Formula:
C21H21FN2O4S
Molecular Weight:
416.4658
IUPAC Name:
3-[(3S)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
InChI:
InChI=1S/C21H21FN2O4S/c22-14-5-8-16(9-6-14)29(27,28)23-15-7-10-20-18(13-15)17-3-1-2-4-19(17)24(20)12-11-21(25)26/h1-6,8-9,15,23H,7,10-13H2,(H,25,26)/t15-/m0/s1
InChI Key:
LDXDSHIEDAPSSA-HNNXBMFYSA-N
SMILES:
OC(=O)CCn1c2CC[C@@H](Cc2c2c1cccc2)NS(=O)(=O)c1ccc(cc1)F
Properties
Complexity:
689
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
416.121g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
416.467g/mol
Monoisotopic Mass:
416.121g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
96.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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