1-[(2S)-1-[4-[6-chloro-2-ethyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]propan-2-yl]-3-(4-methylphenyl)sulfonylurea

C27H26ClF3N4O3S — CID 67099098

About 1-[(2S)-1-[4-[6-chloro-2-ethyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]propan-2-yl]-3-(4-methylphenyl)sulfonylurea

1-[(2S)-1-[4-[6-chloro-2-ethyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]propan-2-yl]-3-(4-methylphenyl)sulfonylurea (PubChem CID 67099098) has the molecular formula C27H26ClF3N4O3S and a molecular weight of 579.04 g/mol. Its IUPAC name is 1-[(2S)-1-[4-[6-chloro-2-ethyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]propan-2-yl]-3-(4-methylphenyl)sulfonylurea.

Molecular Properties

• Compound Name: 1-[(2S)-1-[4-[6-chloro-2-ethyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]propan-2-yl]-3-(4-methylphenyl)sulfonylurea
• PubChem CID: 67099098
• Molecular Formula: C27H26ClF3N4O3S
• Molecular Weight: 579.04 g/mol
• Exact Mass: 578.14
• IUPAC Name: 1-[(2S)-1-[4-[6-chloro-2-ethyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]propan-2-yl]-3-(4-methylphenyl)sulfonylurea
• SMILES: CCc1nc2cc(C(F)(F)F)c(Cl)cc2n1-c1ccc(C[C@H](C)NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C27H26ClF3N4O3S/c1-4-25-33-23-14-21(27(29,30)31)22(28)15-24(23)35(25)19-9-7-18(8-10-19)13-17(3)32-26(36)34-39(37,38)20-11-5-16(2)6-12-20/h5-12,14-15,17H,4,13H2,1-3H3,(H2,32,34,36)/t17-/m0/s1
• InChIKey: JGCCTBOZNSFMGP-KRWDZBQOSA-N
• XLogP: 6.19
• TPSA: 93.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.04
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[4-[6-chloro-2-ethyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]propan-2-yl]-3-(4-methylphenyl)sulfonylurea?

The IUPAC name of 1-[(2S)-1-[4-[6-chloro-2-ethyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]propan-2-yl]-3-(4-methylphenyl)sulfonylurea (CID 67099098) is 1-[(2S)-1-[4-[6-chloro-2-ethyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]propan-2-yl]-3-(4-methylphenyl)sulfonylurea.

What is the SMILES notation for 1-[(2S)-1-[4-[6-chloro-2-ethyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]propan-2-yl]-3-(4-methylphenyl)sulfonylurea?

The canonical SMILES for 1-[(2S)-1-[4-[6-chloro-2-ethyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]propan-2-yl]-3-(4-methylphenyl)sulfonylurea is CCc1nc2cc(C(F)(F)F)c(Cl)cc2n1-c1ccc(C[C@H](C)NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1.

What is the InChIKey of 1-[(2S)-1-[4-[6-chloro-2-ethyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]propan-2-yl]-3-(4-methylphenyl)sulfonylurea?

The InChIKey is JGCCTBOZNSFMGP-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H26ClF3N4O3S/c1-4-25-33-23-14-21(27(29,30)31)22(28)15-24(23)35(25)19-9-7-18(8-10-19)13-17(3)32-26(36)34-39(37,38)20-11-5-16(2)6-12-20/h5-12,14-15,17H,4,13H2,1-3H3,(H2,32,34,36)/t17-/m0/s1.

What are the key properties of 1-[(2S)-1-[4-[6-chloro-2-ethyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]propan-2-yl]-3-(4-methylphenyl)sulfonylurea?

1-[(2S)-1-[4-[6-chloro-2-ethyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]propan-2-yl]-3-(4-methylphenyl)sulfonylurea has a molecular weight of 579.04 g/mol, XLogP of 6.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-1-[4-[6-chloro-2-ethyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]propan-2-yl]-3-(4-methylphenyl)sulfonylurea is sourced from PubChem (CID 67099098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).