(2R)-2-[(1S)-1-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid

C21H21FN2O4S — CID 97049477

IUPAC(2R)-2-[(1S)-1-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
SMILESC[C@H](C(=O)O)n1c2c(c3ccccc31)CCC[C@@H]2NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H21FN2O4S/c1-13(21(25)26)24-19-8-3-2-5-16(19)17-6-4-7-18(20(17)24)23-29(27,28)15-11-9-14(22)10-12-15/h2-3,5,8-13,18,23H,4,6-7H2,1H3,(H,25,26)/t13-,18+/m1/s1
InChIKeyDTPZRXNWWPYLQJ-ACJLOTCBSA-N
MW416.47 g/mol
LogP3.78
Rot. Bonds5

About (2R)-2-[(1S)-1-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid

(2R)-2-[(1S)-1-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid (PubChem CID 97049477) has the molecular formula C21H21FN2O4S and a molecular weight of 416.47 g/mol. Its IUPAC name is (2R)-2-[(1S)-1-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(1S)-1-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
PubChem CID97049477
Molecular FormulaC21H21FN2O4S
Molecular Weight416.47 g/mol
Exact Mass416.12
IUPAC Name(2R)-2-[(1S)-1-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
SMILESC[C@H](C(=O)O)n1c2c(c3ccccc31)CCC[C@@H]2NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H21FN2O4S/c1-13(21(25)26)24-19-8-3-2-5-16(19)17-6-4-7-18(20(17)24)23-29(27,28)15-11-9-14(22)10-12-15/h2-3,5,8-13,18,23H,4,6-7H2,1H3,(H,25,26)/t13-,18+/m1/s1
InChIKeyDTPZRXNWWPYLQJ-ACJLOTCBSA-N
XLogP3.78
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[6-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl]propanoic acid
CID 67529953
3-[3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
CID 5036
2-[5-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-hydroxyacetic acid
CID 57296954
3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid;hydrochloride
CID 53250537
methyl 3-[3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoate
CID 14687304
3-cyclopentylpropanoic acid;3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
CID 53250235
benzoic acid;3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
CID 53250390
4-fluoro-N-[1-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)piperidin-4-yl]benzenesulfonamide
CID 60511625
ethyl 3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoate
CID 141187924
2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
CID 66811845
4-fluoro-N-[2-[(4-fluorophenyl)sulfonylamino]cyclohexyl]benzenesulfonamide
CID 2975212
4-fluoro-N-[(1S,2S)-2-hydroxycyclopentyl]benzenesulfonamide
CID 40650403

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S)-1-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid?
The IUPAC name of (2R)-2-[(1S)-1-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid (CID 97049477) is (2R)-2-[(1S)-1-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[(1S)-1-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid?
The canonical SMILES for (2R)-2-[(1S)-1-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid is C[C@H](C(=O)O)n1c2c(c3ccccc31)CCC[C@@H]2NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2R)-2-[(1S)-1-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid?
The InChIKey is DTPZRXNWWPYLQJ-ACJLOTCBSA-N. The full InChI is InChI=1S/C21H21FN2O4S/c1-13(21(25)26)24-19-8-3-2-5-16(19)17-6-4-7-18(20(17)24)23-29(27,28)15-11-9-14(22)10-12-15/h2-3,5,8-13,18,23H,4,6-7H2,1H3,(H,25,26)/t13-,18+/m1/s1.
What are the key properties of (2R)-2-[(1S)-1-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid?
(2R)-2-[(1S)-1-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid has a molecular weight of 416.47 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S)-1-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid is sourced from PubChem (CID 97049477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).