4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[2-[5-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohepten-1-yl]ethyl]cyclopentane-1-carboxamide

C31H36ClFN2O3S — CID 91227721

About 4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[2-[5-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohepten-1-yl]ethyl]cyclopentane-1-carboxamide

4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[2-[5-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohepten-1-yl]ethyl]cyclopentane-1-carboxamide (PubChem CID 91227721) has the molecular formula C31H36ClFN2O3S and a molecular weight of 571.16 g/mol. Its IUPAC name is 4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[2-[5-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohepten-1-yl]ethyl]cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: 4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[2-[5-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohepten-1-yl]ethyl]cyclopentane-1-carboxamide
• PubChem CID: 91227721
• Molecular Formula: C31H36ClFN2O3S
• Molecular Weight: 571.16 g/mol
• Exact Mass: 570.21
• IUPAC Name: 4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[2-[5-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohepten-1-yl]ethyl]cyclopentane-1-carboxamide
• SMILES: N#CC1(NC(=O)C2CC(S(=O)(=O)c3ccccc3Cl)CC2CCC2=CCCC(C3=CC=C(F)CC3)CC2)CC1
• InChI: InChI=1S/C31H36ClFN2O3S/c32-28-6-1-2-7-29(28)39(37,38)26-18-24(27(19-26)30(36)35-31(20-34)16-17-31)11-9-21-4-3-5-22(10-8-21)23-12-14-25(33)15-13-23/h1-2,4,6-7,12,14,22,24,26-27H,3,5,8-11,13,15-19H2,(H,35,36)
• InChIKey: IYWNUGPQFALWLX-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 87.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.16
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[2-[5-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohepten-1-yl]ethyl]cyclopentane-1-carboxamide?

The IUPAC name of 4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[2-[5-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohepten-1-yl]ethyl]cyclopentane-1-carboxamide (CID 91227721) is 4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[2-[5-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohepten-1-yl]ethyl]cyclopentane-1-carboxamide.

What is the SMILES notation for 4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[2-[5-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohepten-1-yl]ethyl]cyclopentane-1-carboxamide?

The canonical SMILES for 4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[2-[5-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohepten-1-yl]ethyl]cyclopentane-1-carboxamide is N#CC1(NC(=O)C2CC(S(=O)(=O)c3ccccc3Cl)CC2CCC2=CCCC(C3=CC=C(F)CC3)CC2)CC1.

What is the InChIKey of 4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[2-[5-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohepten-1-yl]ethyl]cyclopentane-1-carboxamide?

The InChIKey is IYWNUGPQFALWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClFN2O3S/c32-28-6-1-2-7-29(28)39(37,38)26-18-24(27(19-26)30(36)35-31(20-34)16-17-31)11-9-21-4-3-5-22(10-8-21)23-12-14-25(33)15-13-23/h1-2,4,6-7,12,14,22,24,26-27H,3,5,8-11,13,15-19H2,(H,35,36).

What are the key properties of 4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[2-[5-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohepten-1-yl]ethyl]cyclopentane-1-carboxamide?

4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[2-[5-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohepten-1-yl]ethyl]cyclopentane-1-carboxamide has a molecular weight of 571.16 g/mol, XLogP of 7.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[2-[5-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohepten-1-yl]ethyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 91227721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).