(2S)-2-[(4-chlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide

C26H33ClIN3O4S — CID 100559096

About (2S)-2-[(4-chlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide

(2S)-2-[(4-chlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide (PubChem CID 100559096) has the molecular formula C26H33ClIN3O4S and a molecular weight of 645.99 g/mol. Its IUPAC name is (2S)-2-[(4-chlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[(4-chlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
• PubChem CID: 100559096
• Molecular Formula: C26H33ClIN3O4S
• Molecular Weight: 645.99 g/mol
• Exact Mass: 645.09
• IUPAC Name: (2S)-2-[(4-chlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
• SMILES: CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O
• InChI: InChI=1S/C26H33ClIN3O4S/c1-3-24(26(33)29-22-7-5-4-6-8-22)30(17-19-9-11-20(27)12-10-19)25(32)18-31(36(2,34)35)23-15-13-21(28)14-16-23/h9-16,22,24H,3-8,17-18H2,1-2H3,(H,29,33)/t24-/m0/s1
• InChIKey: CEOHCNFQDAVKHS-DEOSSOPVSA-N
• XLogP: 4.97
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.99
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide?

The IUPAC name of (2S)-2-[(4-chlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide (CID 100559096) is (2S)-2-[(4-chlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide.

What is the SMILES notation for (2S)-2-[(4-chlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide?

The canonical SMILES for (2S)-2-[(4-chlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O.

What is the InChIKey of (2S)-2-[(4-chlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide?

The InChIKey is CEOHCNFQDAVKHS-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H33ClIN3O4S/c1-3-24(26(33)29-22-7-5-4-6-8-22)30(17-19-9-11-20(27)12-10-19)25(32)18-31(36(2,34)35)23-15-13-21(28)14-16-23/h9-16,22,24H,3-8,17-18H2,1-2H3,(H,29,33)/t24-/m0/s1.

What are the key properties of (2S)-2-[(4-chlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide?

(2S)-2-[(4-chlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide has a molecular weight of 645.99 g/mol, XLogP of 4.97, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-chlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100559096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).