3-(3-butyl-2-oxo-4-phenyl-1H-imidazol-5-yl)-N-(2-chlorophenyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-oxopropanamide

C34H39ClN6O5S — CID 23382975

About 3-(3-butyl-2-oxo-4-phenyl-1H-imidazol-5-yl)-N-(2-chlorophenyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-oxopropanamide

3-(3-butyl-2-oxo-4-phenyl-1H-imidazol-5-yl)-N-(2-chlorophenyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-oxopropanamide (PubChem CID 23382975) has the molecular formula C34H39ClN6O5S and a molecular weight of 679.24 g/mol. Its IUPAC name is 3-(3-butyl-2-oxo-4-phenyl-1H-imidazol-5-yl)-N-(2-chlorophenyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-oxopropanamide.

Molecular Properties

• Compound Name: 3-(3-butyl-2-oxo-4-phenyl-1H-imidazol-5-yl)-N-(2-chlorophenyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-oxopropanamide
• PubChem CID: 23382975
• Molecular Formula: C34H39ClN6O5S
• Molecular Weight: 679.24 g/mol
• Exact Mass: 678.24
• IUPAC Name: 3-(3-butyl-2-oxo-4-phenyl-1H-imidazol-5-yl)-N-(2-chlorophenyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-oxopropanamide
• SMILES: CCCCn1c(-c2ccccc2)c(C(=O)/C(=N/c2ccc(N(CC)CCNS(C)(=O)=O)cc2C)C(=O)Nc2ccccc2Cl)[nH]c1=O
• InChI: InChI=1S/C34H39ClN6O5S/c1-5-7-20-41-31(24-13-9-8-10-14-24)29(39-34(41)44)32(42)30(33(43)38-28-16-12-11-15-26(28)35)37-27-18-17-25(22-23(27)3)40(6-2)21-19-36-47(4,45)46/h8-18,22,36H,5-7,19-21H2,1-4H3,(H,38,43)(H,39,44)/b37-30-
• InChIKey: XNDDREALUMTSAO-ONQIKCEGSA-N
• XLogP: 5.57
• TPSA: 145.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.24
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-butyl-2-oxo-4-phenyl-1H-imidazol-5-yl)-N-(2-chlorophenyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-oxopropanamide?

The IUPAC name of 3-(3-butyl-2-oxo-4-phenyl-1H-imidazol-5-yl)-N-(2-chlorophenyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-oxopropanamide (CID 23382975) is 3-(3-butyl-2-oxo-4-phenyl-1H-imidazol-5-yl)-N-(2-chlorophenyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-oxopropanamide.

What is the SMILES notation for 3-(3-butyl-2-oxo-4-phenyl-1H-imidazol-5-yl)-N-(2-chlorophenyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-oxopropanamide?

The canonical SMILES for 3-(3-butyl-2-oxo-4-phenyl-1H-imidazol-5-yl)-N-(2-chlorophenyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-oxopropanamide is CCCCn1c(-c2ccccc2)c(C(=O)/C(=N/c2ccc(N(CC)CCNS(C)(=O)=O)cc2C)C(=O)Nc2ccccc2Cl)[nH]c1=O.

What is the InChIKey of 3-(3-butyl-2-oxo-4-phenyl-1H-imidazol-5-yl)-N-(2-chlorophenyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-oxopropanamide?

The InChIKey is XNDDREALUMTSAO-ONQIKCEGSA-N. The full InChI is InChI=1S/C34H39ClN6O5S/c1-5-7-20-41-31(24-13-9-8-10-14-24)29(39-34(41)44)32(42)30(33(43)38-28-16-12-11-15-26(28)35)37-27-18-17-25(22-23(27)3)40(6-2)21-19-36-47(4,45)46/h8-18,22,36H,5-7,19-21H2,1-4H3,(H,38,43)(H,39,44)/b37-30-.

What are the key properties of 3-(3-butyl-2-oxo-4-phenyl-1H-imidazol-5-yl)-N-(2-chlorophenyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-oxopropanamide?

3-(3-butyl-2-oxo-4-phenyl-1H-imidazol-5-yl)-N-(2-chlorophenyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-oxopropanamide has a molecular weight of 679.24 g/mol, XLogP of 5.57, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-butyl-2-oxo-4-phenyl-1H-imidazol-5-yl)-N-(2-chlorophenyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-oxopropanamide is sourced from PubChem (CID 23382975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).