N-[3-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]propyl]methanesulfonamide

C13H17ClFN3O2S — CID 106339159

IUPACN-[3-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCn1c(CCCl)nc2cc(F)ccc21
InChIInChI=1S/C13H17ClFN3O2S/c1-21(19,20)16-7-2-8-18-12-4-3-10(15)9-11(12)17-13(18)5-6-14/h3-4,9,16H,2,5-8H2,1H3
InChIKeyHCQCOYNYZRPCLP-UHFFFAOYSA-N
MW333.82 g/mol
LogP1.90
Rot. Bonds7

About N-[3-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]propyl]methanesulfonamide

N-[3-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]propyl]methanesulfonamide (PubChem CID 106339159) has the molecular formula C13H17ClFN3O2S and a molecular weight of 333.82 g/mol. Its IUPAC name is N-[3-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]propyl]methanesulfonamide
PubChem CID106339159
Molecular FormulaC13H17ClFN3O2S
Molecular Weight333.82 g/mol
Exact Mass333.07
IUPAC NameN-[3-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCn1c(CCCl)nc2cc(F)ccc21
InChIInChI=1S/C13H17ClFN3O2S/c1-21(19,20)16-7-2-8-18-12-4-3-10(15)9-11(12)17-13(18)5-6-14/h3-4,9,16H,2,5-8H2,1H3
InChIKeyHCQCOYNYZRPCLP-UHFFFAOYSA-N
XLogP1.90
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(2-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]ethyl]methanesulfonamide
CID 103593423
2-(2-chloroethyl)-5-fluoro-1-(2-pyrrolidin-1-ylethyl)benzimidazole
CID 62641115
2-(2-chloroethyl)-5-fluoro-1-[(4-fluorophenyl)methyl]benzimidazole
CID 43666558
2-(2-chloroethyl)-5-fluoro-1-[2-(1-methylpyrazol-4-yl)ethyl]benzimidazole
CID 80685395
N-ethyl-2-(5-fluoro-1-hexylbenzimidazol-2-yl)ethanamine
CID 82332232
N-tert-butyl-2-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]acetamide
CID 115357059
2-(2-chloroethyl)-5-fluoro-6-methyl-1-(3-methylsulfonylpropyl)benzimidazole
CID 103593576
2-(chloromethyl)-5-fluoro-1-(4-fluorobutyl)benzimidazole
CID 90307136
3-(1-butyl-5-fluorobenzimidazol-2-yl)propan-1-ol
CID 82332280
2-(2-chloroethyl)-5-fluoro-1-(2-pyridin-2-ylethyl)benzimidazole
CID 43666287
2-(2-chloroethyl)-6-fluoro-5-iodo-1-(3-methylsulfonylpropyl)benzimidazole
CID 66095904
5-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]pentanamide
CID 106240434

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]propyl]methanesulfonamide?
The IUPAC name of N-[3-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]propyl]methanesulfonamide (CID 106339159) is N-[3-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]propyl]methanesulfonamide is CS(=O)(=O)NCCCn1c(CCCl)nc2cc(F)ccc21.
What is the InChIKey of N-[3-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]propyl]methanesulfonamide?
The InChIKey is HCQCOYNYZRPCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFN3O2S/c1-21(19,20)16-7-2-8-18-12-4-3-10(15)9-11(12)17-13(18)5-6-14/h3-4,9,16H,2,5-8H2,1H3.
What are the key properties of N-[3-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]propyl]methanesulfonamide?
N-[3-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]propyl]methanesulfonamide has a molecular weight of 333.82 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]propyl]methanesulfonamide is sourced from PubChem (CID 106339159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).