N-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methyl]-N-[2-[[(2S)-2-cyclohexyl-3-sulfanylpropanoyl]amino]ethyl]butanamide

C30H40ClN3O5S2 — CID 87165903

About N-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methyl]-N-[2-[[(2S)-2-cyclohexyl-3-sulfanylpropanoyl]amino]ethyl]butanamide

N-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methyl]-N-[2-[[(2S)-2-cyclohexyl-3-sulfanylpropanoyl]amino]ethyl]butanamide (PubChem CID 87165903) has the molecular formula C30H40ClN3O5S2 and a molecular weight of 622.25 g/mol. Its IUPAC name is N-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methyl]-N-[2-[[(2S)-2-cyclohexyl-3-sulfanylpropanoyl]amino]ethyl]butanamide.

Molecular Properties

• Compound Name: N-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methyl]-N-[2-[[(2S)-2-cyclohexyl-3-sulfanylpropanoyl]amino]ethyl]butanamide
• PubChem CID: 87165903
• Molecular Formula: C30H40ClN3O5S2
• Molecular Weight: 622.25 g/mol
• Exact Mass: 621.21
• IUPAC Name: N-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methyl]-N-[2-[[(2S)-2-cyclohexyl-3-sulfanylpropanoyl]amino]ethyl]butanamide
• SMILES: CCCC(=O)N(CCNC(=O)[C@@H](CS)C1CCCCC1)Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)=O)c(Cl)c1
• InChI: InChI=1S/C30H40ClN3O5S2/c1-3-9-29(36)34(17-16-32-30(37)26(20-40)23-10-5-4-6-11-23)19-22-14-15-24(27(31)18-22)25-12-7-8-13-28(25)41(38,39)33-21(2)35/h7-8,12-15,18,23,26,40H,3-6,9-11,16-17,19-20H2,1-2H3,(H,32,37)(H,33,35)/t26-/m0/s1
• InChIKey: KGNJXMAVBDVSCQ-SANMLTNESA-N
• XLogP: 5.20
• TPSA: 112.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.25
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methyl]-N-[2-[[(2S)-2-cyclohexyl-3-sulfanylpropanoyl]amino]ethyl]butanamide?

The IUPAC name of N-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methyl]-N-[2-[[(2S)-2-cyclohexyl-3-sulfanylpropanoyl]amino]ethyl]butanamide (CID 87165903) is N-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methyl]-N-[2-[[(2S)-2-cyclohexyl-3-sulfanylpropanoyl]amino]ethyl]butanamide.

What is the SMILES notation for N-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methyl]-N-[2-[[(2S)-2-cyclohexyl-3-sulfanylpropanoyl]amino]ethyl]butanamide?

The canonical SMILES for N-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methyl]-N-[2-[[(2S)-2-cyclohexyl-3-sulfanylpropanoyl]amino]ethyl]butanamide is CCCC(=O)N(CCNC(=O)[C@@H](CS)C1CCCCC1)Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)=O)c(Cl)c1.

What is the InChIKey of N-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methyl]-N-[2-[[(2S)-2-cyclohexyl-3-sulfanylpropanoyl]amino]ethyl]butanamide?

The InChIKey is KGNJXMAVBDVSCQ-SANMLTNESA-N. The full InChI is InChI=1S/C30H40ClN3O5S2/c1-3-9-29(36)34(17-16-32-30(37)26(20-40)23-10-5-4-6-11-23)19-22-14-15-24(27(31)18-22)25-12-7-8-13-28(25)41(38,39)33-21(2)35/h7-8,12-15,18,23,26,40H,3-6,9-11,16-17,19-20H2,1-2H3,(H,32,37)(H,33,35)/t26-/m0/s1.

What are the key properties of N-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methyl]-N-[2-[[(2S)-2-cyclohexyl-3-sulfanylpropanoyl]amino]ethyl]butanamide?

N-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methyl]-N-[2-[[(2S)-2-cyclohexyl-3-sulfanylpropanoyl]amino]ethyl]butanamide has a molecular weight of 622.25 g/mol, XLogP of 5.20, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methyl]-N-[2-[[(2S)-2-cyclohexyl-3-sulfanylpropanoyl]amino]ethyl]butanamide is sourced from PubChem (CID 87165903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).