4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]butanamide

C31H37Cl2N3O4S — CID 100687540

About 4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]butanamide

4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]butanamide (PubChem CID 100687540) has the molecular formula C31H37Cl2N3O4S and a molecular weight of 618.63 g/mol. Its IUPAC name is 4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]butanamide.

Molecular Properties

• Compound Name: 4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]butanamide
• PubChem CID: 100687540
• Molecular Formula: C31H37Cl2N3O4S
• Molecular Weight: 618.63 g/mol
• Exact Mass: 617.19
• IUPAC Name: 4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]butanamide
• SMILES: CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(C)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C31H37Cl2N3O4S/c1-3-4-19-34-31(38)29(21-24-12-7-5-8-13-24)36(23-25-17-18-26(32)22-28(25)33)30(37)16-11-20-35(2)41(39,40)27-14-9-6-10-15-27/h5-10,12-15,17-18,22,29H,3-4,11,16,19-21,23H2,1-2H3,(H,34,38)/t29-/m1/s1
• InChIKey: JQVZIVRZPDMBFC-GDLZYMKVSA-N
• XLogP: 5.95
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.63
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]butanamide?

The IUPAC name of 4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]butanamide (CID 100687540) is 4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]butanamide.

What is the SMILES notation for 4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]butanamide?

The canonical SMILES for 4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]butanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(C)S(=O)(=O)c1ccccc1.

What is the InChIKey of 4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]butanamide?

The InChIKey is JQVZIVRZPDMBFC-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H37Cl2N3O4S/c1-3-4-19-34-31(38)29(21-24-12-7-5-8-13-24)36(23-25-17-18-26(32)22-28(25)33)30(37)16-11-20-35(2)41(39,40)27-14-9-6-10-15-27/h5-10,12-15,17-18,22,29H,3-4,11,16,19-21,23H2,1-2H3,(H,34,38)/t29-/m1/s1.

What are the key properties of 4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]butanamide?

4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]butanamide has a molecular weight of 618.63 g/mol, XLogP of 5.95, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]butanamide is sourced from PubChem (CID 100687540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).