N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentanecarboxamide;N-[1-[5-[(1E,3Z)-4-sulfanylbuta-1,3-dienyl]thiophen-2-yl]ethyl]formamide

C30H35N3O4S3 — CID 142837087

About N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentanecarboxamide;N-[1-[5-[(1E,3Z)-4-sulfanylbuta-1,3-dienyl]thiophen-2-yl]ethyl]formamide

N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentanecarboxamide;N-[1-[5-[(1E,3Z)-4-sulfanylbuta-1,3-dienyl]thiophen-2-yl]ethyl]formamide (PubChem CID 142837087) has the molecular formula C30H35N3O4S3 and a molecular weight of 597.83 g/mol. Its IUPAC name is N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentanecarboxamide;N-[1-[5-[(1E,3Z)-4-sulfanylbuta-1,3-dienyl]thiophen-2-yl]ethyl]formamide.

Molecular Properties

• Compound Name: N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentanecarboxamide;N-[1-[5-[(1E,3Z)-4-sulfanylbuta-1,3-dienyl]thiophen-2-yl]ethyl]formamide
• PubChem CID: 142837087
• Molecular Formula: C30H35N3O4S3
• Molecular Weight: 597.83 g/mol
• Exact Mass: 597.18
• IUPAC Name: N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentanecarboxamide;N-[1-[5-[(1E,3Z)-4-sulfanylbuta-1,3-dienyl]thiophen-2-yl]ethyl]formamide
• SMILES: CC(NC=O)c1ccc(/C=C/C=C\S)s1.NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)C2CCCC2)cc1
• InChI: InChI=1S/C19H22N2O3S.C11H13NOS2/c20-25(23,24)18-8-4-3-7-17(18)15-11-9-14(10-12-15)13-21-19(22)16-5-1-2-6-16;1-9(12-8-13)11-6-5-10(15-11)4-2-3-7-14/h3-4,7-12,16H,1-2,5-6,13H2,(H,21,22)(H2,20,23,24);2-9,14H,1H3,(H,12,13)/b;4-2+,7-3-
• InChIKey: WGXMYUOCXINEBR-MNRHONDPSA-N
• XLogP: 5.82
• TPSA: 118.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.83
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentanecarboxamide;N-[1-[5-[(1E,3Z)-4-sulfanylbuta-1,3-dienyl]thiophen-2-yl]ethyl]formamide?

The IUPAC name of N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentanecarboxamide;N-[1-[5-[(1E,3Z)-4-sulfanylbuta-1,3-dienyl]thiophen-2-yl]ethyl]formamide (CID 142837087) is N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentanecarboxamide;N-[1-[5-[(1E,3Z)-4-sulfanylbuta-1,3-dienyl]thiophen-2-yl]ethyl]formamide.

What is the SMILES notation for N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentanecarboxamide;N-[1-[5-[(1E,3Z)-4-sulfanylbuta-1,3-dienyl]thiophen-2-yl]ethyl]formamide?

The canonical SMILES for N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentanecarboxamide;N-[1-[5-[(1E,3Z)-4-sulfanylbuta-1,3-dienyl]thiophen-2-yl]ethyl]formamide is CC(NC=O)c1ccc(/C=C/C=C\S)s1.NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)C2CCCC2)cc1.

What is the InChIKey of N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentanecarboxamide;N-[1-[5-[(1E,3Z)-4-sulfanylbuta-1,3-dienyl]thiophen-2-yl]ethyl]formamide?

The InChIKey is WGXMYUOCXINEBR-MNRHONDPSA-N. The full InChI is InChI=1S/C19H22N2O3S.C11H13NOS2/c20-25(23,24)18-8-4-3-7-17(18)15-11-9-14(10-12-15)13-21-19(22)16-5-1-2-6-16;1-9(12-8-13)11-6-5-10(15-11)4-2-3-7-14/h3-4,7-12,16H,1-2,5-6,13H2,(H,21,22)(H2,20,23,24);2-9,14H,1H3,(H,12,13)/b;4-2+,7-3-.

What are the key properties of N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentanecarboxamide;N-[1-[5-[(1E,3Z)-4-sulfanylbuta-1,3-dienyl]thiophen-2-yl]ethyl]formamide?

N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentanecarboxamide;N-[1-[5-[(1E,3Z)-4-sulfanylbuta-1,3-dienyl]thiophen-2-yl]ethyl]formamide has a molecular weight of 597.83 g/mol, XLogP of 5.82, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentanecarboxamide;N-[1-[5-[(1E,3Z)-4-sulfanylbuta-1,3-dienyl]thiophen-2-yl]ethyl]formamide is sourced from PubChem (CID 142837087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).