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

C13H18ClN3O2S — CID 43667671

IUPACN-[2-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]ethyl]methanesulfonamide
SMILESCc1ccc2c(c1)nc(C(C)Cl)n2CCNS(C)(=O)=O
InChIInChI=1S/C13H18ClN3O2S/c1-9-4-5-12-11(8-9)16-13(10(2)14)17(12)7-6-15-20(3,18)19/h4-5,8,10,15H,6-7H2,1-3H3
InChIKeyKRUQCOJKLNIPIJ-UHFFFAOYSA-N
MW315.83 g/mol
LogP2.19
Rot. Bonds5

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

N-[2-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]ethyl]methanesulfonamide (PubChem CID 43667671) has the molecular formula C13H18ClN3O2S and a molecular weight of 315.83 g/mol. Its IUPAC name is N-[2-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]ethyl]methanesulfonamide
PubChem CID43667671
Molecular FormulaC13H18ClN3O2S
Molecular Weight315.83 g/mol
Exact Mass315.08
IUPAC NameN-[2-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]ethyl]methanesulfonamide
SMILESCc1ccc2c(c1)nc(C(C)Cl)n2CCNS(C)(=O)=O
InChIInChI=1S/C13H18ClN3O2S/c1-9-4-5-12-11(8-9)16-13(10(2)14)17(12)7-6-15-20(3,18)19/h4-5,8,10,15H,6-7H2,1-3H3
InChIKeyKRUQCOJKLNIPIJ-UHFFFAOYSA-N
XLogP2.19
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 52.19
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

N-[3-[2-(1-chloroethyl)-6-methylbenzimidazol-1-yl]propyl]methanesulfonamide
CID 106339107
N-[3-[5-chloro-2-(1-chloroethyl)benzimidazol-1-yl]propyl]methanesulfonamide
CID 106339215
N-[2-[5-bromo-2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]ethyl]methanesulfonamide
CID 66086336
2-(1-chloroethyl)-5-methyl-1-(2-methylsulfanylethyl)benzimidazole
CID 63958886
4-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]butanamide
CID 60863978
N-[2-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]ethyl]methanesulfonamide
CID 43667669
2-(1-chloroethyl)-1-(2-cyclobutylethyl)-5-methylbenzimidazole
CID 113479126
2-(1-chloroethyl)-1-(2-cyclohexylethyl)-5-methylbenzimidazole
CID 63545213
2-[2-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]ethoxy]acetamide
CID 106240491
2-(1-chloroethyl)-1-(2-cyclopropylpropyl)-5-methylbenzimidazole
CID 113475669
2-(1-chloroethyl)-5-methyl-1-(2,2,3,3-tetrafluoropropyl)benzimidazole
CID 106294982
2-(1-chloroethyl)-5-methyl-1-[(5-methylthiophen-2-yl)methyl]benzimidazole
CID 62056937

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]ethyl]methanesulfonamide (CID 43667671) is N-[2-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]ethyl]methanesulfonamide is Cc1ccc2c(c1)nc(C(C)Cl)n2CCNS(C)(=O)=O.
What is the InChIKey of N-[2-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]ethyl]methanesulfonamide?
The InChIKey is KRUQCOJKLNIPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2S/c1-9-4-5-12-11(8-9)16-13(10(2)14)17(12)7-6-15-20(3,18)19/h4-5,8,10,15H,6-7H2,1-3H3.
What are the key properties of N-[2-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]ethyl]methanesulfonamide?
N-[2-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]ethyl]methanesulfonamide has a molecular weight of 315.83 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 43667671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).