N-[2-[2-(2-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]ethyl]methanesulfonamide

C13H17ClFN3O2S — CID 103593423

IUPACN-[2-[2-(2-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]ethyl]methanesulfonamide
SMILESCc1cc2c(cc1F)nc(CCCl)n2CCNS(C)(=O)=O
InChIInChI=1S/C13H17ClFN3O2S/c1-9-7-12-11(8-10(9)15)17-13(3-4-14)18(12)6-5-16-21(2,19)20/h7-8,16H,3-6H2,1-2H3
InChIKeyWRMWPHADLQQMFW-UHFFFAOYSA-N
MW333.82 g/mol
LogP1.81
Rot. Bonds6

About N-[2-[2-(2-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]ethyl]methanesulfonamide

N-[2-[2-(2-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]ethyl]methanesulfonamide (PubChem CID 103593423) has the molecular formula C13H17ClFN3O2S and a molecular weight of 333.82 g/mol. Its IUPAC name is N-[2-[2-(2-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[2-(2-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]ethyl]methanesulfonamide
PubChem CID103593423
Molecular FormulaC13H17ClFN3O2S
Molecular Weight333.82 g/mol
Exact Mass333.07
IUPAC NameN-[2-[2-(2-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]ethyl]methanesulfonamide
SMILESCc1cc2c(cc1F)nc(CCCl)n2CCNS(C)(=O)=O
InChIInChI=1S/C13H17ClFN3O2S/c1-9-7-12-11(8-10(9)15)17-13(3-4-14)18(12)6-5-16-21(2,19)20/h7-8,16H,3-6H2,1-2H3
InChIKeyWRMWPHADLQQMFW-UHFFFAOYSA-N
XLogP1.81
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloroethyl)-5-fluoro-6-methyl-1-(3-methylsulfonylpropyl)benzimidazole
CID 103593576
N-[3-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]propyl]methanesulfonamide
CID 106339159
2-(2-chloroethyl)-1-(2-cyclopropylethyl)-5-fluoro-6-methylbenzimidazole
CID 103593824
2-(2-chloroethyl)-5-fluoro-1-(4-methoxybutyl)-6-methylbenzimidazole
CID 103593579
2-(2-chloroethyl)-5-fluoro-6-methyl-1-[2-(triazol-1-yl)ethyl]benzimidazole
CID 103593950
2-(2-chloroethyl)-5-fluoro-1-[2-(furan-2-yl)ethyl]-6-methylbenzimidazole
CID 103593513
2-(2-chloroethyl)-5-fluoro-6-methyl-1-(2-methylsulfanylpropyl)benzimidazole
CID 103593965
2-(2-chloroethyl)-1-(cyclohexylmethyl)-5-fluoro-6-methylbenzimidazole
CID 103593396
5-[[2-(2-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]-1,2-oxazole
CID 106420528
2-(2-chloroethyl)-5-fluoro-6-methyl-1-[(3-methylthiophen-2-yl)methyl]benzimidazole
CID 103593857
2-(2-chloroethyl)-6-fluoro-5-iodo-1-(3-methylsulfonylpropyl)benzimidazole
CID 66095904
3-[[2-(2-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]-1,2,4-oxadiazole
CID 106407005

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[2-(2-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]ethyl]methanesulfonamide (CID 103593423) is N-[2-[2-(2-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[2-(2-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[2-(2-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]ethyl]methanesulfonamide is Cc1cc2c(cc1F)nc(CCCl)n2CCNS(C)(=O)=O.
What is the InChIKey of N-[2-[2-(2-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]ethyl]methanesulfonamide?
The InChIKey is WRMWPHADLQQMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFN3O2S/c1-9-7-12-11(8-10(9)15)17-13(3-4-14)18(12)6-5-16-21(2,19)20/h7-8,16H,3-6H2,1-2H3.
What are the key properties of N-[2-[2-(2-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]ethyl]methanesulfonamide?
N-[2-[2-(2-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]ethyl]methanesulfonamide has a molecular weight of 333.82 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 103593423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).