N-[2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-2-oxoethyl]-3-phenyl-2-sulfanylpropanamide

C26H31ClN4O5S2 — CID 87246387

About N-[2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-2-oxoethyl]-3-phenyl-2-sulfanylpropanamide

N-[2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-2-oxoethyl]-3-phenyl-2-sulfanylpropanamide (PubChem CID 87246387) has the molecular formula C26H31ClN4O5S2 and a molecular weight of 579.14 g/mol. Its IUPAC name is N-[2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-2-oxoethyl]-3-phenyl-2-sulfanylpropanamide.

Molecular Properties

• Compound Name: N-[2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-2-oxoethyl]-3-phenyl-2-sulfanylpropanamide
• PubChem CID: 87246387
• Molecular Formula: C26H31ClN4O5S2
• Molecular Weight: 579.14 g/mol
• Exact Mass: 578.14
• IUPAC Name: N-[2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-2-oxoethyl]-3-phenyl-2-sulfanylpropanamide
• SMILES: CCCCc1nc(Cl)c(CO)n1Cc1ccc(S(=O)(=O)NC(=O)CNC(=O)C(S)Cc2ccccc2)cc1
• InChI: InChI=1S/C26H31ClN4O5S2/c1-2-3-9-23-29-25(27)21(17-32)31(23)16-19-10-12-20(13-11-19)38(35,36)30-24(33)15-28-26(34)22(37)14-18-7-5-4-6-8-18/h4-8,10-13,22,32,37H,2-3,9,14-17H2,1H3,(H,28,34)(H,30,33)
• InChIKey: ZLSZRXMZNPARCW-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 130.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.14
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-2-oxoethyl]-3-phenyl-2-sulfanylpropanamide?

The IUPAC name of N-[2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-2-oxoethyl]-3-phenyl-2-sulfanylpropanamide (CID 87246387) is N-[2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-2-oxoethyl]-3-phenyl-2-sulfanylpropanamide.

What is the SMILES notation for N-[2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-2-oxoethyl]-3-phenyl-2-sulfanylpropanamide?

The canonical SMILES for N-[2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-2-oxoethyl]-3-phenyl-2-sulfanylpropanamide is CCCCc1nc(Cl)c(CO)n1Cc1ccc(S(=O)(=O)NC(=O)CNC(=O)C(S)Cc2ccccc2)cc1.

What is the InChIKey of N-[2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-2-oxoethyl]-3-phenyl-2-sulfanylpropanamide?

The InChIKey is ZLSZRXMZNPARCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O5S2/c1-2-3-9-23-29-25(27)21(17-32)31(23)16-19-10-12-20(13-11-19)38(35,36)30-24(33)15-28-26(34)22(37)14-18-7-5-4-6-8-18/h4-8,10-13,22,32,37H,2-3,9,14-17H2,1H3,(H,28,34)(H,30,33).

What are the key properties of N-[2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-2-oxoethyl]-3-phenyl-2-sulfanylpropanamide?

N-[2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-2-oxoethyl]-3-phenyl-2-sulfanylpropanamide has a molecular weight of 579.14 g/mol, XLogP of 2.88, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-2-oxoethyl]-3-phenyl-2-sulfanylpropanamide is sourced from PubChem (CID 87246387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).