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

C28H27FN2O6S — CID 53250390

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

benzoic acid;3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid (PubChem CID 53250390) has the molecular formula C28H27FN2O6S and a molecular weight of 538.60 g/mol. Its IUPAC name is benzoic acid;3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid.

Molecular Properties

• Compound Name: benzoic acid;3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
• PubChem CID: 53250390
• Molecular Formula: C28H27FN2O6S
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.16
• IUPAC Name: benzoic acid;3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
• SMILES: O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2.O=C(O)c1ccccc1
• InChI: InChI=1S/C21H21FN2O4S.C7H6O2/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;8-7(9)6-4-2-1-3-5-6/h1-6,8-9,15,23H,7,10-13H2,(H,25,26);1-5H,(H,8,9)/t15-;/m1./s1
• InChIKey: JYRGACAAJYCKAQ-XFULWGLBSA-N
• XLogP: 4.48
• TPSA: 125.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.60
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzoic acid;3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid?

The IUPAC name of benzoic acid;3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid (CID 53250390) is benzoic acid;3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid.

What is the SMILES notation for benzoic acid;3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid?

The canonical SMILES for benzoic acid;3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid is O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2.O=C(O)c1ccccc1.

What is the InChIKey of benzoic acid;3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid?

The InChIKey is JYRGACAAJYCKAQ-XFULWGLBSA-N. The full InChI is InChI=1S/C21H21FN2O4S.C7H6O2/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;8-7(9)6-4-2-1-3-5-6/h1-6,8-9,15,23H,7,10-13H2,(H,25,26);1-5H,(H,8,9)/t15-;/m1./s1.

What are the key properties of benzoic acid;3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid?

benzoic acid;3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid has a molecular weight of 538.60 g/mol, XLogP of 4.48, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzoic acid;3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid is sourced from PubChem (CID 53250390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).