7-[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-7-pyridin-3-ylhept-2-enoic acid

C27H27ClN2O4S — CID 139790513

About 7-[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-7-pyridin-3-ylhept-2-enoic acid

7-[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-7-pyridin-3-ylhept-2-enoic acid (PubChem CID 139790513) has the molecular formula C27H27ClN2O4S and a molecular weight of 511.04 g/mol. Its IUPAC name is 7-[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-7-pyridin-3-ylhept-2-enoic acid.

Molecular Properties

• Compound Name: 7-[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-7-pyridin-3-ylhept-2-enoic acid
• PubChem CID: 139790513
• Molecular Formula: C27H27ClN2O4S
• Molecular Weight: 511.04 g/mol
• Exact Mass: 510.14
• IUPAC Name: 7-[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-7-pyridin-3-ylhept-2-enoic acid
• SMILES: O=C(O)C=CCCCC(c1cccnc1)c1ccc2c(c1)CC(NS(=O)(=O)c1ccc(Cl)cc1)C2
• InChI: InChI=1S/C27H27ClN2O4S/c28-23-10-12-25(13-11-23)35(33,34)30-24-16-19-8-9-20(15-22(19)17-24)26(21-5-4-14-29-18-21)6-2-1-3-7-27(31)32/h3-5,7-15,18,24,26,30H,1-2,6,16-17H2,(H,31,32)
• InChIKey: KIXIBPAOSCWPNR-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 96.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.04
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-7-pyridin-3-ylhept-2-enoic acid?

The IUPAC name of 7-[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-7-pyridin-3-ylhept-2-enoic acid (CID 139790513) is 7-[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-7-pyridin-3-ylhept-2-enoic acid.

What is the SMILES notation for 7-[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-7-pyridin-3-ylhept-2-enoic acid?

The canonical SMILES for 7-[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-7-pyridin-3-ylhept-2-enoic acid is O=C(O)C=CCCCC(c1cccnc1)c1ccc2c(c1)CC(NS(=O)(=O)c1ccc(Cl)cc1)C2.

What is the InChIKey of 7-[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-7-pyridin-3-ylhept-2-enoic acid?

The InChIKey is KIXIBPAOSCWPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O4S/c28-23-10-12-25(13-11-23)35(33,34)30-24-16-19-8-9-20(15-22(19)17-24)26(21-5-4-14-29-18-21)6-2-1-3-7-27(31)32/h3-5,7-15,18,24,26,30H,1-2,6,16-17H2,(H,31,32).

What are the key properties of 7-[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-7-pyridin-3-ylhept-2-enoic acid?

7-[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-7-pyridin-3-ylhept-2-enoic acid has a molecular weight of 511.04 g/mol, XLogP of 5.12, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-7-pyridin-3-ylhept-2-enoic acid is sourced from PubChem (CID 139790513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).