N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]butanamide

C33H38Cl2N4O7S — CID 132647143

About N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]butanamide

N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]butanamide (PubChem CID 132647143) has the molecular formula C33H38Cl2N4O7S and a molecular weight of 705.66 g/mol. Its IUPAC name is N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]butanamide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]butanamide
• PubChem CID: 132647143
• Molecular Formula: C33H38Cl2N4O7S
• Molecular Weight: 705.66 g/mol
• Exact Mass: 704.18
• IUPAC Name: N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]butanamide
• SMILES: CCC(C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C33H38Cl2N4O7S/c1-4-30(33(41)36-23-9-6-5-7-10-23)37(20-27-28(34)11-8-12-29(27)35)32(40)21-38(24-14-16-25(46-3)17-15-24)47(44,45)26-18-13-22(2)31(19-26)39(42)43/h8,11-19,23,30H,4-7,9-10,20-21H2,1-3H3,(H,36,41)
• InChIKey: YXDCEGGQKHCEPK-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.66
LogP ≤ 5	6.67
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 N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]butanamide?

The IUPAC name of N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]butanamide (CID 132647143) is N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]butanamide.

What is the SMILES notation for N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]butanamide?

The canonical SMILES for N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]butanamide is CCC(C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1.

What is the InChIKey of N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]butanamide?

The InChIKey is YXDCEGGQKHCEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38Cl2N4O7S/c1-4-30(33(41)36-23-9-6-5-7-10-23)37(20-27-28(34)11-8-12-29(27)35)32(40)21-38(24-14-16-25(46-3)17-15-24)47(44,45)26-18-13-22(2)31(19-26)39(42)43/h8,11-19,23,30H,4-7,9-10,20-21H2,1-3H3,(H,36,41).

What are the key properties of N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]butanamide?

N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]butanamide has a molecular weight of 705.66 g/mol, XLogP of 6.67, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]butanamide is sourced from PubChem (CID 132647143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).