(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-3-phenylpropanamide

C32H38Cl2N4O4S — CID 100653562

About (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-3-phenylpropanamide

(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-3-phenylpropanamide (PubChem CID 100653562) has the molecular formula C32H38Cl2N4O4S and a molecular weight of 645.65 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-3-phenylpropanamide
• PubChem CID: 100653562
• Molecular Formula: C32H38Cl2N4O4S
• Molecular Weight: 645.65 g/mol
• Exact Mass: 644.20
• IUPAC Name: (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-3-phenylpropanamide
• SMILES: CN(C)S(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccccc1
• InChI: InChI=1S/C32H38Cl2N4O4S/c1-36(2)43(41,42)38(27-16-10-5-11-17-27)23-31(39)37(22-25-18-19-28(33)29(34)20-25)30(21-24-12-6-3-7-13-24)32(40)35-26-14-8-4-9-15-26/h3,5-7,10-13,16-20,26,30H,4,8-9,14-15,21-23H2,1-2H3,(H,35,40)/t30-/m0/s1
• InChIKey: VUBCNUYTAFJBIL-PMERELPUSA-N
• XLogP: 5.70
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.65
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-3-phenylpropanamide?

The IUPAC name of (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-3-phenylpropanamide (CID 100653562) is (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-3-phenylpropanamide is CN(C)S(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccccc1.

What is the InChIKey of (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-3-phenylpropanamide?

The InChIKey is VUBCNUYTAFJBIL-PMERELPUSA-N. The full InChI is InChI=1S/C32H38Cl2N4O4S/c1-36(2)43(41,42)38(27-16-10-5-11-17-27)23-31(39)37(22-25-18-19-28(33)29(34)20-25)30(21-24-12-6-3-7-13-24)32(40)35-26-14-8-4-9-15-26/h3,5-7,10-13,16-20,26,30H,4,8-9,14-15,21-23H2,1-2H3,(H,35,40)/t30-/m0/s1.

What are the key properties of (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-3-phenylpropanamide?

(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-3-phenylpropanamide has a molecular weight of 645.65 g/mol, XLogP of 5.70, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100653562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).