2-[2-[2-(2-chlorophenyl)propan-2-yl]-1-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]imidazol-4-yl]propan-2-ol

C29H31ClN2O4S — CID 134142531

About 2-[2-[2-(2-chlorophenyl)propan-2-yl]-1-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]imidazol-4-yl]propan-2-ol

2-[2-[2-(2-chlorophenyl)propan-2-yl]-1-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]imidazol-4-yl]propan-2-ol (PubChem CID 134142531) has the molecular formula C29H31ClN2O4S and a molecular weight of 539.10 g/mol. Its IUPAC name is 2-[2-[2-(2-chlorophenyl)propan-2-yl]-1-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]imidazol-4-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[2-[2-(2-chlorophenyl)propan-2-yl]-1-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]imidazol-4-yl]propan-2-ol
• PubChem CID: 134142531
• Molecular Formula: C29H31ClN2O4S
• Molecular Weight: 539.10 g/mol
• Exact Mass: 538.17
• IUPAC Name: 2-[2-[2-(2-chlorophenyl)propan-2-yl]-1-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]imidazol-4-yl]propan-2-ol
• SMILES: CC(C)(O)c1cn(-c2ccc(-c3ccc(CO)c(S(C)(=O)=O)c3)cc2)c(C(C)(C)c2ccccc2Cl)n1
• InChI: InChI=1S/C29H31ClN2O4S/c1-28(2,23-8-6-7-9-24(23)30)27-31-26(29(3,4)34)17-32(27)22-14-12-19(13-15-22)20-10-11-21(18-33)25(16-20)37(5,35)36/h6-17,33-34H,18H2,1-5H3
• InChIKey: NBADHEUMPIIURD-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 92.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.10
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-chlorophenyl)propan-2-yl]-1-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]imidazol-4-yl]propan-2-ol?

The IUPAC name of 2-[2-[2-(2-chlorophenyl)propan-2-yl]-1-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]imidazol-4-yl]propan-2-ol (CID 134142531) is 2-[2-[2-(2-chlorophenyl)propan-2-yl]-1-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]imidazol-4-yl]propan-2-ol.

What is the SMILES notation for 2-[2-[2-(2-chlorophenyl)propan-2-yl]-1-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]imidazol-4-yl]propan-2-ol?

The canonical SMILES for 2-[2-[2-(2-chlorophenyl)propan-2-yl]-1-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]imidazol-4-yl]propan-2-ol is CC(C)(O)c1cn(-c2ccc(-c3ccc(CO)c(S(C)(=O)=O)c3)cc2)c(C(C)(C)c2ccccc2Cl)n1.

What is the InChIKey of 2-[2-[2-(2-chlorophenyl)propan-2-yl]-1-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]imidazol-4-yl]propan-2-ol?

The InChIKey is NBADHEUMPIIURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN2O4S/c1-28(2,23-8-6-7-9-24(23)30)27-31-26(29(3,4)34)17-32(27)22-14-12-19(13-15-22)20-10-11-21(18-33)25(16-20)37(5,35)36/h6-17,33-34H,18H2,1-5H3.

What are the key properties of 2-[2-[2-(2-chlorophenyl)propan-2-yl]-1-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]imidazol-4-yl]propan-2-ol?

2-[2-[2-(2-chlorophenyl)propan-2-yl]-1-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]imidazol-4-yl]propan-2-ol has a molecular weight of 539.10 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(2-chlorophenyl)propan-2-yl]-1-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]imidazol-4-yl]propan-2-ol is sourced from PubChem (CID 134142531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).