N-[3-[2-(1-chloroethyl)-6-methylbenzimidazol-1-yl]propyl]methanesulfonamide

C14H20ClN3O2S — CID 106339107

IUPACN-[3-[2-(1-chloroethyl)-6-methylbenzimidazol-1-yl]propyl]methanesulfonamide
SMILESCc1ccc2nc(C(C)Cl)n(CCCNS(C)(=O)=O)c2c1
InChIInChI=1S/C14H20ClN3O2S/c1-10-5-6-12-13(9-10)18(14(17-12)11(2)15)8-4-7-16-21(3,19)20/h5-6,9,11,16H,4,7-8H2,1-3H3
InChIKeyFUJZCKAMZVQEGX-UHFFFAOYSA-N
MW329.85 g/mol
LogP2.58
Rot. Bonds6

About N-[3-[2-(1-chloroethyl)-6-methylbenzimidazol-1-yl]propyl]methanesulfonamide

N-[3-[2-(1-chloroethyl)-6-methylbenzimidazol-1-yl]propyl]methanesulfonamide (PubChem CID 106339107) has the molecular formula C14H20ClN3O2S and a molecular weight of 329.85 g/mol. Its IUPAC name is N-[3-[2-(1-chloroethyl)-6-methylbenzimidazol-1-yl]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-(1-chloroethyl)-6-methylbenzimidazol-1-yl]propyl]methanesulfonamide
PubChem CID106339107
Molecular FormulaC14H20ClN3O2S
Molecular Weight329.85 g/mol
Exact Mass329.10
IUPAC NameN-[3-[2-(1-chloroethyl)-6-methylbenzimidazol-1-yl]propyl]methanesulfonamide
SMILESCc1ccc2nc(C(C)Cl)n(CCCNS(C)(=O)=O)c2c1
InChIInChI=1S/C14H20ClN3O2S/c1-10-5-6-12-13(9-10)18(14(17-12)11(2)15)8-4-7-16-21(3,19)20/h5-6,9,11,16H,4,7-8H2,1-3H3
InChIKeyFUJZCKAMZVQEGX-UHFFFAOYSA-N
XLogP2.58
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 52.58
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-(1-chloroethyl)-5-methylbenzimidazol-1-yl]ethyl]methanesulfonamide
CID 43667671
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)-6-methyl-1-(2,3,3-trimethylbutyl)benzimidazole
CID 83144293
2-(1-chloroethyl)-6-methyl-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole
CID 82873688
N-tert-butyl-2-[2-(1-chloroethyl)-6-methylbenzimidazol-1-yl]acetamide
CID 115357064
4-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]butanamide
CID 60863978
3-[[2-(1-chloroethyl)-6-methylbenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 106406789
N-[2-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]ethyl]methanesulfonamide
CID 43667669
2-(1-chloroethyl)-6-methyl-1-[(3-methyl-4-pyridinyl)methyl]benzimidazole
CID 114701298
2-(1-chloroethyl)-6-fluoro-1-[(4-methylphenyl)methyl]benzimidazole
CID 62377194
6-bromo-2-(1-chloroethyl)-1-(5-methylhexyl)benzimidazole
CID 115326631

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(1-chloroethyl)-6-methylbenzimidazol-1-yl]propyl]methanesulfonamide?
The IUPAC name of N-[3-[2-(1-chloroethyl)-6-methylbenzimidazol-1-yl]propyl]methanesulfonamide (CID 106339107) is N-[3-[2-(1-chloroethyl)-6-methylbenzimidazol-1-yl]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[2-(1-chloroethyl)-6-methylbenzimidazol-1-yl]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[2-(1-chloroethyl)-6-methylbenzimidazol-1-yl]propyl]methanesulfonamide is Cc1ccc2nc(C(C)Cl)n(CCCNS(C)(=O)=O)c2c1.
What is the InChIKey of N-[3-[2-(1-chloroethyl)-6-methylbenzimidazol-1-yl]propyl]methanesulfonamide?
The InChIKey is FUJZCKAMZVQEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2S/c1-10-5-6-12-13(9-10)18(14(17-12)11(2)15)8-4-7-16-21(3,19)20/h5-6,9,11,16H,4,7-8H2,1-3H3.
What are the key properties of N-[3-[2-(1-chloroethyl)-6-methylbenzimidazol-1-yl]propyl]methanesulfonamide?
N-[3-[2-(1-chloroethyl)-6-methylbenzimidazol-1-yl]propyl]methanesulfonamide has a molecular weight of 329.85 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(1-chloroethyl)-6-methylbenzimidazol-1-yl]propyl]methanesulfonamide is sourced from PubChem (CID 106339107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).