N,4-dimethyl-3-[(1-methylimidazol-4-yl)methylamino]benzenesulfonamide

C13H18N4O2S — CID 166178590

IUPACN,4-dimethyl-3-[(1-methylimidazol-4-yl)methylamino]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(C)c(NCc2cn(C)cn2)c1
InChIInChI=1S/C13H18N4O2S/c1-10-4-5-12(20(18,19)14-2)6-13(10)15-7-11-8-17(3)9-16-11/h4-6,8-9,14-15H,7H2,1-3H3
InChIKeyKCJJVOWRXYWQTG-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.25
Rot. Bonds5

About N,4-dimethyl-3-[(1-methylimidazol-4-yl)methylamino]benzenesulfonamide

N,4-dimethyl-3-[(1-methylimidazol-4-yl)methylamino]benzenesulfonamide (PubChem CID 166178590) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is N,4-dimethyl-3-[(1-methylimidazol-4-yl)methylamino]benzenesulfonamide.

Molecular Properties

Compound NameN,4-dimethyl-3-[(1-methylimidazol-4-yl)methylamino]benzenesulfonamide
PubChem CID166178590
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC NameN,4-dimethyl-3-[(1-methylimidazol-4-yl)methylamino]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(C)c(NCc2cn(C)cn2)c1
InChIInChI=1S/C13H18N4O2S/c1-10-4-5-12(20(18,19)14-2)6-13(10)15-7-11-8-17(3)9-16-11/h4-6,8-9,14-15H,7H2,1-3H3
InChIKeyKCJJVOWRXYWQTG-UHFFFAOYSA-N
XLogP1.25
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N,4-dimethyl-3-[(2-methyl-1H-imidazol-5-yl)methylamino]benzenesulfonamide
CID 62743098
N,4-dimethyl-3-(pentylamino)benzenesulfonamide
CID 43752016
4-amino-N-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenesulfonamide
CID 82898098
N-methyl-3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethoxy)phenyl]methylamino]benzenesulfonamide
CID 155342859
N-methyl-3-(1-methylimidazol-4-yl)-4-[(4-methylphenyl)methyl]benzenesulfonamide
CID 163534192
3-[(3-methoxy-2-methylpropyl)amino]-N,4-dimethylbenzenesulfonamide
CID 116501144
N,4-dimethyl-3-(3-methylbutan-2-ylamino)benzenesulfonamide
CID 43752081
4-methyl-3-[(2-methylpyrimidin-4-yl)methylamino]benzenesulfonamide
CID 62747165
6-[(2-methyl-5-methylsulfonylanilino)methyl]pyridin-3-ol
CID 79775709
2-methyl-N-[(1-methylpyrazol-4-yl)methyl]-5-methylsulfonylaniline
CID 43685075
N-[5-(aminomethyl)-2-methylphenyl]-1-methylimidazole-4-sulfonamide
CID 62373444
4-amino-N-methyl-3-(1,2-oxazol-3-ylmethylamino)benzenesulfonamide
CID 82900736

Frequently Asked Questions

What is the IUPAC name of N,4-dimethyl-3-[(1-methylimidazol-4-yl)methylamino]benzenesulfonamide?
The IUPAC name of N,4-dimethyl-3-[(1-methylimidazol-4-yl)methylamino]benzenesulfonamide (CID 166178590) is N,4-dimethyl-3-[(1-methylimidazol-4-yl)methylamino]benzenesulfonamide.
What is the SMILES notation for N,4-dimethyl-3-[(1-methylimidazol-4-yl)methylamino]benzenesulfonamide?
The canonical SMILES for N,4-dimethyl-3-[(1-methylimidazol-4-yl)methylamino]benzenesulfonamide is CNS(=O)(=O)c1ccc(C)c(NCc2cn(C)cn2)c1.
What is the InChIKey of N,4-dimethyl-3-[(1-methylimidazol-4-yl)methylamino]benzenesulfonamide?
The InChIKey is KCJJVOWRXYWQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-10-4-5-12(20(18,19)14-2)6-13(10)15-7-11-8-17(3)9-16-11/h4-6,8-9,14-15H,7H2,1-3H3.
What are the key properties of N,4-dimethyl-3-[(1-methylimidazol-4-yl)methylamino]benzenesulfonamide?
N,4-dimethyl-3-[(1-methylimidazol-4-yl)methylamino]benzenesulfonamide has a molecular weight of 294.38 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethyl-3-[(1-methylimidazol-4-yl)methylamino]benzenesulfonamide is sourced from PubChem (CID 166178590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).