1-(2-methylphenyl)sulfonyl-3-[(1S)-1-[1-[3-(2-oxopentyl)phenyl]imidazol-2-yl]-2-phenylethyl]urea

C30H32N4O4S — CID 149053875

About 1-(2-methylphenyl)sulfonyl-3-[(1S)-1-[1-[3-(2-oxopentyl)phenyl]imidazol-2-yl]-2-phenylethyl]urea

1-(2-methylphenyl)sulfonyl-3-[(1S)-1-[1-[3-(2-oxopentyl)phenyl]imidazol-2-yl]-2-phenylethyl]urea (PubChem CID 149053875) has the molecular formula C30H32N4O4S and a molecular weight of 544.68 g/mol. Its IUPAC name is 1-(2-methylphenyl)sulfonyl-3-[(1S)-1-[1-[3-(2-oxopentyl)phenyl]imidazol-2-yl]-2-phenylethyl]urea.

Molecular Properties

• Compound Name: 1-(2-methylphenyl)sulfonyl-3-[(1S)-1-[1-[3-(2-oxopentyl)phenyl]imidazol-2-yl]-2-phenylethyl]urea
• PubChem CID: 149053875
• Molecular Formula: C30H32N4O4S
• Molecular Weight: 544.68 g/mol
• Exact Mass: 544.21
• IUPAC Name: 1-(2-methylphenyl)sulfonyl-3-[(1S)-1-[1-[3-(2-oxopentyl)phenyl]imidazol-2-yl]-2-phenylethyl]urea
• SMILES: CCCC(=O)Cc1cccc(-n2ccnc2[C@H](Cc2ccccc2)NC(=O)NS(=O)(=O)c2ccccc2C)c1
• InChI: InChI=1S/C30H32N4O4S/c1-3-10-26(35)20-24-14-9-15-25(19-24)34-18-17-31-29(34)27(21-23-12-5-4-6-13-23)32-30(36)33-39(37,38)28-16-8-7-11-22(28)2/h4-9,11-19,27H,3,10,20-21H2,1-2H3,(H2,32,33,36)/t27-/m0/s1
• InChIKey: QKIPHWIDOLKHQP-MHZLTWQESA-N
• XLogP: 5.06
• TPSA: 110.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.68
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)sulfonyl-3-[(1S)-1-[1-[3-(2-oxopentyl)phenyl]imidazol-2-yl]-2-phenylethyl]urea?

The IUPAC name of 1-(2-methylphenyl)sulfonyl-3-[(1S)-1-[1-[3-(2-oxopentyl)phenyl]imidazol-2-yl]-2-phenylethyl]urea (CID 149053875) is 1-(2-methylphenyl)sulfonyl-3-[(1S)-1-[1-[3-(2-oxopentyl)phenyl]imidazol-2-yl]-2-phenylethyl]urea.

What is the SMILES notation for 1-(2-methylphenyl)sulfonyl-3-[(1S)-1-[1-[3-(2-oxopentyl)phenyl]imidazol-2-yl]-2-phenylethyl]urea?

The canonical SMILES for 1-(2-methylphenyl)sulfonyl-3-[(1S)-1-[1-[3-(2-oxopentyl)phenyl]imidazol-2-yl]-2-phenylethyl]urea is CCCC(=O)Cc1cccc(-n2ccnc2[C@H](Cc2ccccc2)NC(=O)NS(=O)(=O)c2ccccc2C)c1.

What is the InChIKey of 1-(2-methylphenyl)sulfonyl-3-[(1S)-1-[1-[3-(2-oxopentyl)phenyl]imidazol-2-yl]-2-phenylethyl]urea?

The InChIKey is QKIPHWIDOLKHQP-MHZLTWQESA-N. The full InChI is InChI=1S/C30H32N4O4S/c1-3-10-26(35)20-24-14-9-15-25(19-24)34-18-17-31-29(34)27(21-23-12-5-4-6-13-23)32-30(36)33-39(37,38)28-16-8-7-11-22(28)2/h4-9,11-19,27H,3,10,20-21H2,1-2H3,(H2,32,33,36)/t27-/m0/s1.

What are the key properties of 1-(2-methylphenyl)sulfonyl-3-[(1S)-1-[1-[3-(2-oxopentyl)phenyl]imidazol-2-yl]-2-phenylethyl]urea?

1-(2-methylphenyl)sulfonyl-3-[(1S)-1-[1-[3-(2-oxopentyl)phenyl]imidazol-2-yl]-2-phenylethyl]urea has a molecular weight of 544.68 g/mol, XLogP of 5.06, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methylphenyl)sulfonyl-3-[(1S)-1-[1-[3-(2-oxopentyl)phenyl]imidazol-2-yl]-2-phenylethyl]urea is sourced from PubChem (CID 149053875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).