(2R)-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide

C34H41ClN4O7S — CID 100539211

About (2R)-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide

(2R)-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide (PubChem CID 100539211) has the molecular formula C34H41ClN4O7S and a molecular weight of 685.24 g/mol. Its IUPAC name is (2R)-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
• PubChem CID: 100539211
• Molecular Formula: C34H41ClN4O7S
• Molecular Weight: 685.24 g/mol
• Exact Mass: 684.24
• IUPAC Name: (2R)-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
• SMILES: CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C34H41ClN4O7S/c1-5-29(34(41)36-27-12-7-6-8-13-27)37(21-25-11-9-10-23(2)18-25)33(40)22-38(31-19-26(35)15-17-32(31)46-4)47(44,45)28-16-14-24(3)30(20-28)39(42)43/h9-11,14-20,27,29H,5-8,12-13,21-22H2,1-4H3,(H,36,41)/t29-/m1/s1
• InChIKey: MUWGQBLJKOCYLB-GDLZYMKVSA-N
• XLogP: 6.33
• 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	685.24
LogP ≤ 5	6.33
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 (2R)-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?

The IUPAC name of (2R)-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide (CID 100539211) is (2R)-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide.

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

The canonical SMILES for (2R)-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide is CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1.

What is the InChIKey of (2R)-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?

The InChIKey is MUWGQBLJKOCYLB-GDLZYMKVSA-N. The full InChI is InChI=1S/C34H41ClN4O7S/c1-5-29(34(41)36-27-12-7-6-8-13-27)37(21-25-11-9-10-23(2)18-25)33(40)22-38(31-19-26(35)15-17-32(31)46-4)47(44,45)28-16-14-24(3)30(20-28)39(42)43/h9-11,14-20,27,29H,5-8,12-13,21-22H2,1-4H3,(H,36,41)/t29-/m1/s1.

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

(2R)-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide has a molecular weight of 685.24 g/mol, XLogP of 6.33, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100539211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).