N-[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]methanesulfonamide

C13H15ClF3N3O2S — CID 90035954

IUPACN-[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCCc1nc2cc(Cl)c(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C13H15ClF3N3O2S/c1-23(21,22)18-5-3-2-4-12-19-10-6-8(13(15,16)17)9(14)7-11(10)20-12/h6-7,18H,2-5H2,1H3,(H,19,20)
InChIKeyCUMYOIIWPCMGFW-UHFFFAOYSA-N
MW369.80 g/mol
LogP3.11
Rot. Bonds6

About N-[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]methanesulfonamide

N-[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]methanesulfonamide (PubChem CID 90035954) has the molecular formula C13H15ClF3N3O2S and a molecular weight of 369.80 g/mol. Its IUPAC name is N-[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]methanesulfonamide
PubChem CID90035954
Molecular FormulaC13H15ClF3N3O2S
Molecular Weight369.80 g/mol
Exact Mass369.05
IUPAC NameN-[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCCc1nc2cc(Cl)c(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C13H15ClF3N3O2S/c1-23(21,22)18-5-3-2-4-12-19-10-6-8(13(15,16)17)9(14)7-11(10)20-12/h6-7,18H,2-5H2,1H3,(H,19,20)
InChIKeyCUMYOIIWPCMGFW-UHFFFAOYSA-N
XLogP3.11
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.80
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]methanesulfonamide?
The IUPAC name of N-[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]methanesulfonamide (CID 90035954) is N-[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]methanesulfonamide.
What is the SMILES notation for N-[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]methanesulfonamide?
The canonical SMILES for N-[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]methanesulfonamide is CS(=O)(=O)NCCCCc1nc2cc(Cl)c(C(F)(F)F)cc2[nH]1.
What is the InChIKey of N-[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]methanesulfonamide?
The InChIKey is CUMYOIIWPCMGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3N3O2S/c1-23(21,22)18-5-3-2-4-12-19-10-6-8(13(15,16)17)9(14)7-11(10)20-12/h6-7,18H,2-5H2,1H3,(H,19,20).
What are the key properties of N-[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]methanesulfonamide?
N-[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]methanesulfonamide has a molecular weight of 369.80 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]methanesulfonamide is sourced from PubChem (CID 90035954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).