2-(1-chloroethyl)-1-(2-methoxypropyl)-4-methylsulfonylbenzimidazole

C14H19ClN2O3S — CID 102699463

IUPAC2-(1-chloroethyl)-1-(2-methoxypropyl)-4-methylsulfonylbenzimidazole
SMILESCOC(C)Cn1c(C(C)Cl)nc2c(S(C)(=O)=O)cccc21
InChIInChI=1S/C14H19ClN2O3S/c1-9(20-3)8-17-11-6-5-7-12(21(4,18)19)13(11)16-14(17)10(2)15/h5-7,9-10H,8H2,1-4H3
InChIKeySEABQDFGOHYHQV-UHFFFAOYSA-N
MW330.84 g/mol
LogP2.77
Rot. Bonds5

About 2-(1-chloroethyl)-1-(2-methoxypropyl)-4-methylsulfonylbenzimidazole

2-(1-chloroethyl)-1-(2-methoxypropyl)-4-methylsulfonylbenzimidazole (PubChem CID 102699463) has the molecular formula C14H19ClN2O3S and a molecular weight of 330.84 g/mol. Its IUPAC name is 2-(1-chloroethyl)-1-(2-methoxypropyl)-4-methylsulfonylbenzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-1-(2-methoxypropyl)-4-methylsulfonylbenzimidazole
PubChem CID102699463
Molecular FormulaC14H19ClN2O3S
Molecular Weight330.84 g/mol
Exact Mass330.08
IUPAC Name2-(1-chloroethyl)-1-(2-methoxypropyl)-4-methylsulfonylbenzimidazole
SMILESCOC(C)Cn1c(C(C)Cl)nc2c(S(C)(=O)=O)cccc21
InChIInChI=1S/C14H19ClN2O3S/c1-9(20-3)8-17-11-6-5-7-12(21(4,18)19)13(11)16-14(17)10(2)15/h5-7,9-10H,8H2,1-4H3
InChIKeySEABQDFGOHYHQV-UHFFFAOYSA-N
XLogP2.77
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-1-(2-methoxypropyl)-4-methylsulfonylbenzimidazole
CID 102699464
2-(1-chloroethyl)-4-ethoxy-1-(2-methylpropyl)benzimidazole
CID 113393086
2-(1-chloroethyl)-3-(2-methoxypropyl)quinazolin-4-one
CID 102700303
1-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylpropan-2-amine
CID 104837988
4-chloro-2-(1-chloroethyl)-1-(2-pyrrolidin-1-ylpropyl)benzimidazole
CID 104838530
2-(1-chloroethyl)-3-(2-methoxypropyl)benzimidazole-5-carbonitrile
CID 102699466
2-(chloromethyl)-1-(2-methoxypropyl)benzimidazole-4-carbonitrile
CID 102699503
2-[2-(1-chloroethyl)-4-fluorobenzimidazol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine
CID 62844720
2-(1-chloroethyl)-6-fluoro-5-iodo-1-(2-methoxypropyl)benzimidazole
CID 102699500
4-chloro-2-(1-chloroethyl)-1-(2-thiophen-2-ylethyl)benzimidazole
CID 104837422
N-[(1-methyl-4-methylsulfonylbenzimidazol-2-yl)methyl]butan-2-amine
CID 82008625
3-[[2-(1-chloroethyl)-4-methoxybenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 106406891

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-1-(2-methoxypropyl)-4-methylsulfonylbenzimidazole?
The IUPAC name of 2-(1-chloroethyl)-1-(2-methoxypropyl)-4-methylsulfonylbenzimidazole (CID 102699463) is 2-(1-chloroethyl)-1-(2-methoxypropyl)-4-methylsulfonylbenzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-1-(2-methoxypropyl)-4-methylsulfonylbenzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-1-(2-methoxypropyl)-4-methylsulfonylbenzimidazole is COC(C)Cn1c(C(C)Cl)nc2c(S(C)(=O)=O)cccc21.
What is the InChIKey of 2-(1-chloroethyl)-1-(2-methoxypropyl)-4-methylsulfonylbenzimidazole?
The InChIKey is SEABQDFGOHYHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3S/c1-9(20-3)8-17-11-6-5-7-12(21(4,18)19)13(11)16-14(17)10(2)15/h5-7,9-10H,8H2,1-4H3.
What are the key properties of 2-(1-chloroethyl)-1-(2-methoxypropyl)-4-methylsulfonylbenzimidazole?
2-(1-chloroethyl)-1-(2-methoxypropyl)-4-methylsulfonylbenzimidazole has a molecular weight of 330.84 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-1-(2-methoxypropyl)-4-methylsulfonylbenzimidazole is sourced from PubChem (CID 102699463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).