(2S)-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide

C33H39ClN4O8S — CID 100509361

About (2S)-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide

(2S)-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 100509361) has the molecular formula C33H39ClN4O8S and a molecular weight of 687.22 g/mol. Its IUPAC name is (2S)-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
• PubChem CID: 100509361
• Molecular Formula: C33H39ClN4O8S
• Molecular Weight: 687.22 g/mol
• Exact Mass: 686.22
• IUPAC Name: (2S)-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
• SMILES: COc1cccc(CN(C(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)[C@@H](C)C(=O)NC2CCCCC2)c1
• InChI: InChI=1S/C33H39ClN4O8S/c1-22-13-15-28(19-29(22)38(41)42)47(43,44)37(30-18-25(34)14-16-31(30)46-4)21-32(39)36(20-24-9-8-12-27(17-24)45-3)23(2)33(40)35-26-10-6-5-7-11-26/h8-9,12-19,23,26H,5-7,10-11,20-21H2,1-4H3,(H,35,40)/t23-/m0/s1
• InChIKey: OCOZCRSVSLQPFY-QHCPKHFHSA-N
• XLogP: 5.64
• TPSA: 148.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.22
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 (2S)-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide?

The IUPAC name of (2S)-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide (CID 100509361) is (2S)-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide.

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

The canonical SMILES for (2S)-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide is COc1cccc(CN(C(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)[C@@H](C)C(=O)NC2CCCCC2)c1.

What is the InChIKey of (2S)-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide?

The InChIKey is OCOZCRSVSLQPFY-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H39ClN4O8S/c1-22-13-15-28(19-29(22)38(41)42)47(43,44)37(30-18-25(34)14-16-31(30)46-4)21-32(39)36(20-24-9-8-12-27(17-24)45-3)23(2)33(40)35-26-10-6-5-7-11-26/h8-9,12-19,23,26H,5-7,10-11,20-21H2,1-4H3,(H,35,40)/t23-/m0/s1.

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

(2S)-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide has a molecular weight of 687.22 g/mol, XLogP of 5.64, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 100509361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).