2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylbutanamide

C31H38ClN3O5S — CID 132750222

About 2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylbutanamide

2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylbutanamide (PubChem CID 132750222) has the molecular formula C31H38ClN3O5S and a molecular weight of 600.18 g/mol. Its IUPAC name is 2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylbutanamide.

Molecular Properties

• Compound Name: 2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylbutanamide
• PubChem CID: 132750222
• Molecular Formula: C31H38ClN3O5S
• Molecular Weight: 600.18 g/mol
• Exact Mass: 599.22
• IUPAC Name: 2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylbutanamide
• SMILES: CCC(C)NC(=O)C(CC)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C31H38ClN3O5S/c1-6-23(4)33-31(37)27(7-2)34(20-24-11-9-8-10-12-24)30(36)21-35(28-19-25(32)15-18-29(28)40-5)41(38,39)26-16-13-22(3)14-17-26/h8-19,23,27H,6-7,20-21H2,1-5H3,(H,33,37)
• InChIKey: WXZGUKZEZIKZCI-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.18
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylbutanamide?

The IUPAC name of 2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylbutanamide (CID 132750222) is 2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylbutanamide.

What is the SMILES notation for 2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylbutanamide?

The canonical SMILES for 2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylbutanamide is CCC(C)NC(=O)C(CC)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of 2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylbutanamide?

The InChIKey is WXZGUKZEZIKZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN3O5S/c1-6-23(4)33-31(37)27(7-2)34(20-24-11-9-8-10-12-24)30(36)21-35(28-19-25(32)15-18-29(28)40-5)41(38,39)26-16-13-22(3)14-17-26/h8-19,23,27H,6-7,20-21H2,1-5H3,(H,33,37).

What are the key properties of 2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylbutanamide?

2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylbutanamide has a molecular weight of 600.18 g/mol, XLogP of 5.57, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylbutanamide is sourced from PubChem (CID 132750222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).