2-(chloromethyl)-4-methyl-5-methylsulfonyl-1H-benzimidazole

C10H11ClN2O2S — CID 70595884

IUPAC2-(chloromethyl)-4-methyl-5-methylsulfonyl-1H-benzimidazole
SMILESCc1c(S(C)(=O)=O)ccc2[nH]c(CCl)nc12
InChIInChI=1S/C10H11ClN2O2S/c1-6-8(16(2,14)15)4-3-7-10(6)13-9(5-11)12-7/h3-4H,5H2,1-2H3,(H,12,13)
InChIKeyUUPZQBCAAWXTAG-UHFFFAOYSA-N
MW258.73 g/mol
LogP2.01
Rot. Bonds2

About 2-(chloromethyl)-4-methyl-5-methylsulfonyl-1H-benzimidazole

2-(chloromethyl)-4-methyl-5-methylsulfonyl-1H-benzimidazole (PubChem CID 70595884) has the molecular formula C10H11ClN2O2S and a molecular weight of 258.73 g/mol. Its IUPAC name is 2-(chloromethyl)-4-methyl-5-methylsulfonyl-1H-benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-4-methyl-5-methylsulfonyl-1H-benzimidazole
PubChem CID70595884
Molecular FormulaC10H11ClN2O2S
Molecular Weight258.73 g/mol
Exact Mass258.02
IUPAC Name2-(chloromethyl)-4-methyl-5-methylsulfonyl-1H-benzimidazole
SMILESCc1c(S(C)(=O)=O)ccc2[nH]c(CCl)nc12
InChIInChI=1S/C10H11ClN2O2S/c1-6-8(16(2,14)15)4-3-7-10(6)13-9(5-11)12-7/h3-4H,5H2,1-2H3,(H,12,13)
InChIKeyUUPZQBCAAWXTAG-UHFFFAOYSA-N
XLogP2.01
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.73
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-4-methyl-5-nitro-1H-benzimidazole
CID 130053119
2-(chloromethyl)-4-methyl-1H-benzimidazole
CID 12953834
4-methylsulfonyl-2-(methylsulfonylmethyl)-1H-benzimidazole
CID 82007940
N-[2-(4,5-dimethyl-1H-benzimidazol-2-yl)ethyl]methanesulfonamide
CID 131934944
5-chloro-2-(chloromethyl)-4-fluoro-1H-benzimidazole
CID 130658186
N,N-dimethyl-2-(4-methylsulfonyl-1H-benzimidazol-2-yl)ethanamine
CID 82007768
3-[(4-methylsulfonyl-1H-benzimidazol-2-yl)methyl]aniline
CID 82000584
2-(chloromethyl)-4,6-dimethyl-1H-benzimidazole
CID 82007491
N-methyl-3-(4-methylsulfonyl-1H-benzimidazol-2-yl)propan-1-amine
CID 82007930
N-[2-(4,5-dimethyl-1H-benzimidazol-2-yl)ethyl]propane-2-sulfonamide
CID 131918098
3-(5-chloro-4-methyl-1H-benzimidazol-2-yl)propanoic acid
CID 84629227
4-methylsulfonyl-2-(thiophen-2-ylmethyl)-1H-benzimidazole
CID 82007690

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4-methyl-5-methylsulfonyl-1H-benzimidazole?
The IUPAC name of 2-(chloromethyl)-4-methyl-5-methylsulfonyl-1H-benzimidazole (CID 70595884) is 2-(chloromethyl)-4-methyl-5-methylsulfonyl-1H-benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-4-methyl-5-methylsulfonyl-1H-benzimidazole?
The canonical SMILES for 2-(chloromethyl)-4-methyl-5-methylsulfonyl-1H-benzimidazole is Cc1c(S(C)(=O)=O)ccc2[nH]c(CCl)nc12.
What is the InChIKey of 2-(chloromethyl)-4-methyl-5-methylsulfonyl-1H-benzimidazole?
The InChIKey is UUPZQBCAAWXTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O2S/c1-6-8(16(2,14)15)4-3-7-10(6)13-9(5-11)12-7/h3-4H,5H2,1-2H3,(H,12,13).
What are the key properties of 2-(chloromethyl)-4-methyl-5-methylsulfonyl-1H-benzimidazole?
2-(chloromethyl)-4-methyl-5-methylsulfonyl-1H-benzimidazole has a molecular weight of 258.73 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-methyl-5-methylsulfonyl-1H-benzimidazole is sourced from PubChem (CID 70595884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).