2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-tert-butylbutanamide

C31H37ClN4O7S — CID 132756995

About 2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-tert-butylbutanamide

2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-tert-butylbutanamide (PubChem CID 132756995) has the molecular formula C31H37ClN4O7S and a molecular weight of 645.18 g/mol. Its IUPAC name is 2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-tert-butylbutanamide.

Molecular Properties

• Compound Name: 2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-tert-butylbutanamide
• PubChem CID: 132756995
• Molecular Formula: C31H37ClN4O7S
• Molecular Weight: 645.18 g/mol
• Exact Mass: 644.21
• IUPAC Name: 2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-tert-butylbutanamide
• SMILES: CCC(C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C31H37ClN4O7S/c1-7-25(30(38)33-31(3,4)5)34(19-22-11-9-8-10-12-22)29(37)20-35(27-17-23(32)14-16-28(27)43-6)44(41,42)24-15-13-21(2)26(18-24)36(39)40/h8-18,25H,7,19-20H2,1-6H3,(H,33,38)
• InChIKey: WVDCODQFKSCMOM-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.18
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-tert-butylbutanamide?

The IUPAC name of 2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-tert-butylbutanamide (CID 132756995) is 2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-tert-butylbutanamide.

What is the SMILES notation for 2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-tert-butylbutanamide?

The canonical SMILES for 2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-tert-butylbutanamide is CCC(C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1.

What is the InChIKey of 2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-tert-butylbutanamide?

The InChIKey is WVDCODQFKSCMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN4O7S/c1-7-25(30(38)33-31(3,4)5)34(19-22-11-9-8-10-12-22)29(37)20-35(27-17-23(32)14-16-28(27)43-6)44(41,42)24-15-13-21(2)26(18-24)36(39)40/h8-18,25H,7,19-20H2,1-6H3,(H,33,38).

What are the key properties of 2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-tert-butylbutanamide?

2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-tert-butylbutanamide has a molecular weight of 645.18 g/mol, XLogP of 5.48, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-tert-butylbutanamide is sourced from PubChem (CID 132756995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).