3-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methylamino]-N-[(2R)-2-cyclohexyl-2-sulfanylethyl]propanamide;pentanoic acid

C31H44ClN3O6S2 — CID 172740872

About 3-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methylamino]-N-[(2R)-2-cyclohexyl-2-sulfanylethyl]propanamide;pentanoic acid

3-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methylamino]-N-[(2R)-2-cyclohexyl-2-sulfanylethyl]propanamide;pentanoic acid (PubChem CID 172740872) has the molecular formula C31H44ClN3O6S2 and a molecular weight of 654.30 g/mol. Its IUPAC name is 3-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methylamino]-N-[(2R)-2-cyclohexyl-2-sulfanylethyl]propanamide;pentanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methylamino]-N-[(2R)-2-cyclohexyl-2-sulfanylethyl]propanamide;pentanoic acid
• PubChem CID: 172740872
• Molecular Formula: C31H44ClN3O6S2
• Molecular Weight: 654.30 g/mol
• Exact Mass: 653.24
• IUPAC Name: 3-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methylamino]-N-[(2R)-2-cyclohexyl-2-sulfanylethyl]propanamide;pentanoic acid
• SMILES: CC(=O)NS(=O)(=O)c1ccccc1-c1ccc(CNCCC(=O)NC[C@H](S)C2CCCCC2)cc1Cl.CCCCC(=O)O
• InChI: InChI=1S/C26H34ClN3O4S2.C5H10O2/c1-18(31)30-36(33,34)25-10-6-5-9-22(25)21-12-11-19(15-23(21)27)16-28-14-13-26(32)29-17-24(35)20-7-3-2-4-8-20;1-2-3-4-5(6)7/h5-6,9-12,15,20,24,28,35H,2-4,7-8,13-14,16-17H2,1H3,(H,29,32)(H,30,31);2-4H2,1H3,(H,6,7)/t24-;/m0./s1
• InChIKey: JBTPEZWHRJTCTQ-JIDHJSLPSA-N
• XLogP: 5.57
• TPSA: 141.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.30
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methylamino]-N-[(2R)-2-cyclohexyl-2-sulfanylethyl]propanamide;pentanoic acid?

The IUPAC name of 3-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methylamino]-N-[(2R)-2-cyclohexyl-2-sulfanylethyl]propanamide;pentanoic acid (CID 172740872) is 3-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methylamino]-N-[(2R)-2-cyclohexyl-2-sulfanylethyl]propanamide;pentanoic acid.

What is the SMILES notation for 3-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methylamino]-N-[(2R)-2-cyclohexyl-2-sulfanylethyl]propanamide;pentanoic acid?

The canonical SMILES for 3-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methylamino]-N-[(2R)-2-cyclohexyl-2-sulfanylethyl]propanamide;pentanoic acid is CC(=O)NS(=O)(=O)c1ccccc1-c1ccc(CNCCC(=O)NC[C@H](S)C2CCCCC2)cc1Cl.CCCCC(=O)O.

What is the InChIKey of 3-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methylamino]-N-[(2R)-2-cyclohexyl-2-sulfanylethyl]propanamide;pentanoic acid?

The InChIKey is JBTPEZWHRJTCTQ-JIDHJSLPSA-N. The full InChI is InChI=1S/C26H34ClN3O4S2.C5H10O2/c1-18(31)30-36(33,34)25-10-6-5-9-22(25)21-12-11-19(15-23(21)27)16-28-14-13-26(32)29-17-24(35)20-7-3-2-4-8-20;1-2-3-4-5(6)7/h5-6,9-12,15,20,24,28,35H,2-4,7-8,13-14,16-17H2,1H3,(H,29,32)(H,30,31);2-4H2,1H3,(H,6,7)/t24-;/m0./s1.

What are the key properties of 3-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methylamino]-N-[(2R)-2-cyclohexyl-2-sulfanylethyl]propanamide;pentanoic acid?

3-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methylamino]-N-[(2R)-2-cyclohexyl-2-sulfanylethyl]propanamide;pentanoic acid has a molecular weight of 654.30 g/mol, XLogP of 5.57, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methylamino]-N-[(2R)-2-cyclohexyl-2-sulfanylethyl]propanamide;pentanoic acid is sourced from PubChem (CID 172740872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).