3-amino-4-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide

C12H15ClN4O2S — CID 61138433

IUPAC3-amino-4-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide
SMILESCN(Cc1nccn1C)S(=O)(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C12H15ClN4O2S/c1-16-6-5-15-12(16)8-17(2)20(18,19)9-3-4-10(13)11(14)7-9/h3-7H,8,14H2,1-2H3
InChIKeyLVEARVAMHLBOLI-UHFFFAOYSA-N
MW314.80 g/mol
LogP1.48
Rot. Bonds4

About 3-amino-4-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide

3-amino-4-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide (PubChem CID 61138433) has the molecular formula C12H15ClN4O2S and a molecular weight of 314.80 g/mol. Its IUPAC name is 3-amino-4-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide
PubChem CID61138433
Molecular FormulaC12H15ClN4O2S
Molecular Weight314.80 g/mol
Exact Mass314.06
IUPAC Name3-amino-4-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide
SMILESCN(Cc1nccn1C)S(=O)(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C12H15ClN4O2S/c1-16-6-5-15-12(16)8-17(2)20(18,19)9-3-4-10(13)11(14)7-9/h3-7H,8,14H2,1-2H3
InChIKeyLVEARVAMHLBOLI-UHFFFAOYSA-N
XLogP1.48
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.80
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 61139388
4-fluoro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 60664864
3-amino-4-chloro-N-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 43564918
2-amino-N,4,5-trimethyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 61139198
4-amino-2,6-difluoro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 61141101
2-amino-4-bromo-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 61140335
3-amino-4-chloro-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide
CID 43345894
2-amino-5-bromo-4-fluoro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 106491551
4-[methyl-[(1-methylimidazol-2-yl)methyl]sulfamoyl]thiophene-2-carboxylic acid
CID 61063163
2-fluoro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 60664874
2,4-dibromo-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 61063161
2-[(3-amino-4-chlorophenyl)sulfonyl-methylamino]-N,N-dimethylacetamide
CID 43374844

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-amino-4-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide (CID 61138433) is 3-amino-4-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-4-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-amino-4-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide is CN(Cc1nccn1C)S(=O)(=O)c1ccc(Cl)c(N)c1.
What is the InChIKey of 3-amino-4-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide?
The InChIKey is LVEARVAMHLBOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O2S/c1-16-6-5-15-12(16)8-17(2)20(18,19)9-3-4-10(13)11(14)7-9/h3-7H,8,14H2,1-2H3.
What are the key properties of 3-amino-4-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide?
3-amino-4-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide has a molecular weight of 314.80 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 61138433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).