3-(chloromethyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide

C12H14ClN3O2S — CID 114279758

IUPAC3-(chloromethyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide
SMILESCN(Cc1ncc[nH]1)S(=O)(=O)c1cccc(CCl)c1
InChIInChI=1S/C12H14ClN3O2S/c1-16(9-12-14-5-6-15-12)19(17,18)11-4-2-3-10(7-11)8-13/h2-7H,8-9H2,1H3,(H,14,15)
InChIKeyKVBRCGZFQUWRRL-UHFFFAOYSA-N
MW299.78 g/mol
LogP1.97
Rot. Bonds5

About 3-(chloromethyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide

3-(chloromethyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide (PubChem CID 114279758) has the molecular formula C12H14ClN3O2S and a molecular weight of 299.78 g/mol. Its IUPAC name is 3-(chloromethyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-(chloromethyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide
PubChem CID114279758
Molecular FormulaC12H14ClN3O2S
Molecular Weight299.78 g/mol
Exact Mass299.05
IUPAC Name3-(chloromethyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide
SMILESCN(Cc1ncc[nH]1)S(=O)(=O)c1cccc(CCl)c1
InChIInChI=1S/C12H14ClN3O2S/c1-16(9-12-14-5-6-15-12)19(17,18)11-4-2-3-10(7-11)8-13/h2-7H,8-9H2,1H3,(H,14,15)
InChIKeyKVBRCGZFQUWRRL-UHFFFAOYSA-N
XLogP1.97
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 51.97
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

N-benzyl-3-[1H-imidazol-2-ylmethyl(methyl)sulfamoyl]benzamide
CID 72875865
3-amino-4-bromo-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide
CID 115329450
3-amino-4-fluoro-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide
CID 64512733
2-hydrazinyl-N-(1H-imidazol-2-ylmethyl)-N-methylpyridine-4-sulfonamide
CID 64518479
2,4,6-trichloro-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide
CID 64518046
4-(aminomethyl)-N-(1H-imidazol-2-ylmethyl)-N,3-dimethylbenzenesulfonamide
CID 106919444
3-(chloromethyl)-N,N-dimethylbenzenesulfonamide
CID 2106886
N-(1H-imidazol-2-ylmethyl)-N-methyl-3-(morpholine-4-carbonyl)benzenesulfonamide
CID 72851775
3-(chloromethyl)-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112667066
2-amino-N-(1H-imidazol-2-ylmethyl)-N-methylpyrimidine-5-sulfonamide
CID 64518721
4-acetyl-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide
CID 64519588
4-amino-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-nitrobenzenesulfonamide
CID 64519441

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide?
The IUPAC name of 3-(chloromethyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide (CID 114279758) is 3-(chloromethyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-(chloromethyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 3-(chloromethyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide is CN(Cc1ncc[nH]1)S(=O)(=O)c1cccc(CCl)c1.
What is the InChIKey of 3-(chloromethyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide?
The InChIKey is KVBRCGZFQUWRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2S/c1-16(9-12-14-5-6-15-12)19(17,18)11-4-2-3-10(7-11)8-13/h2-7H,8-9H2,1H3,(H,14,15).
What are the key properties of 3-(chloromethyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide?
3-(chloromethyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide has a molecular weight of 299.78 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 114279758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).