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

C27H24ClF3N3O4S- — CID 152750662

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

N-[(2S)-1-[4-[6-chloro-2-ethyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]propan-2-yl]-N-(4-methylphenyl)sulfonylcarbamate (PubChem CID 152750662) has the molecular formula C27H24ClF3N3O4S- and a molecular weight of 579.02 g/mol. Its IUPAC name is N-[(2S)-1-[4-[6-chloro-2-ethyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]propan-2-yl]-N-(4-methylphenyl)sulfonylcarbamate.

Molecular Properties

• Compound Name: N-[(2S)-1-[4-[6-chloro-2-ethyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]propan-2-yl]-N-(4-methylphenyl)sulfonylcarbamate
• PubChem CID: 152750662
• Molecular Formula: C27H24ClF3N3O4S-
• Molecular Weight: 579.02 g/mol
• Exact Mass: 578.11
• IUPAC Name: N-[(2S)-1-[4-[6-chloro-2-ethyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]propan-2-yl]-N-(4-methylphenyl)sulfonylcarbamate
• SMILES: CCc1nc2cc(C(F)(F)F)c(Cl)cc2n1-c1ccc(C[C@H](C)N(C(=O)[O-])S(=O)(=O)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C27H25ClF3N3O4S/c1-4-25-32-23-14-21(27(29,30)31)22(28)15-24(23)33(25)19-9-7-18(8-10-19)13-17(3)34(26(35)36)39(37,38)20-11-5-16(2)6-12-20/h5-12,14-15,17H,4,13H2,1-3H3,(H,35,36)/p-1/t17-/m0/s1
• InChIKey: PJMIESIUEYYWPB-KRWDZBQOSA-M
• XLogP: 5.53
• TPSA: 95.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.02
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-1-[4-[6-chloro-2-ethyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]propan-2-yl]-N-(4-methylphenyl)sulfonylcarbamate (CID 152750662) is N-[(2S)-1-[4-[6-chloro-2-ethyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]propan-2-yl]-N-(4-methylphenyl)sulfonylcarbamate.

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

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

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

The InChIKey is PJMIESIUEYYWPB-KRWDZBQOSA-M. The full InChI is InChI=1S/C27H25ClF3N3O4S/c1-4-25-32-23-14-21(27(29,30)31)22(28)15-24(23)33(25)19-9-7-18(8-10-19)13-17(3)34(26(35)36)39(37,38)20-11-5-16(2)6-12-20/h5-12,14-15,17H,4,13H2,1-3H3,(H,35,36)/p-1/t17-/m0/s1.

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

N-[(2S)-1-[4-[6-chloro-2-ethyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]propan-2-yl]-N-(4-methylphenyl)sulfonylcarbamate has a molecular weight of 579.02 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[4-[6-chloro-2-ethyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]propan-2-yl]-N-(4-methylphenyl)sulfonylcarbamate is sourced from PubChem (CID 152750662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).