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

C12H17N5O2S — CID 63293527

IUPAC3-amino-N-methyl-4-[(1-methylimidazol-2-yl)methylamino]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NCc2nccn2C)c(N)c1
InChIInChI=1S/C12H17N5O2S/c1-14-20(18,19)9-3-4-11(10(13)7-9)16-8-12-15-5-6-17(12)2/h3-7,14,16H,8,13H2,1-2H3
InChIKeyICFIYOAPVNXMCY-UHFFFAOYSA-N
MW295.37 g/mol
LogP0.52
Rot. Bonds5

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

3-amino-N-methyl-4-[(1-methylimidazol-2-yl)methylamino]benzenesulfonamide (PubChem CID 63293527) has the molecular formula C12H17N5O2S and a molecular weight of 295.37 g/mol. Its IUPAC name is 3-amino-N-methyl-4-[(1-methylimidazol-2-yl)methylamino]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-methyl-4-[(1-methylimidazol-2-yl)methylamino]benzenesulfonamide
PubChem CID63293527
Molecular FormulaC12H17N5O2S
Molecular Weight295.37 g/mol
Exact Mass295.11
IUPAC Name3-amino-N-methyl-4-[(1-methylimidazol-2-yl)methylamino]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NCc2nccn2C)c(N)c1
InChIInChI=1S/C12H17N5O2S/c1-14-20(18,19)9-3-4-11(10(13)7-9)16-8-12-15-5-6-17(12)2/h3-7,14,16H,8,13H2,1-2H3
InChIKeyICFIYOAPVNXMCY-UHFFFAOYSA-N
XLogP0.52
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-methyl-4-[(1-methylimidazol-2-yl)methylamino]benzenesulfonamide
CID 80646018
3-amino-N-methyl-4-(pyridin-4-ylmethylamino)benzenesulfonamide
CID 43449150
3-amino-N-methyl-4-(1,2-oxazol-5-ylmethylamino)benzenesulfonamide
CID 106414398
methyl 3-amino-4-[(1-methylimidazol-2-yl)methylamino]benzoate
CID 63296011
2,3-dimethyl-4-N-[(1-methylimidazol-2-yl)methyl]benzene-1,4-diamine
CID 138489685
2-chloro-N-[(1-methylimidazol-2-yl)methyl]-5-methylsulfonylaniline
CID 55064722
3-amino-4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-N-methylbenzenesulfonamide
CID 106369348
N-[(1-methylimidazol-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline
CID 63239117
3-amino-N-methyl-4-(2-methylsulfonylethylamino)benzenesulfonamide
CID 54935258
3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-methylbenzenesulfonamide
CID 115358102
2-amino-N-methyl-4-[2-(1-methylimidazol-2-yl)ethylamino]benzenesulfonamide
CID 80642729
3-amino-4-(tert-butylamino)-N-methylbenzenesulfonamide
CID 43449158

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-methyl-4-[(1-methylimidazol-2-yl)methylamino]benzenesulfonamide?
The IUPAC name of 3-amino-N-methyl-4-[(1-methylimidazol-2-yl)methylamino]benzenesulfonamide (CID 63293527) is 3-amino-N-methyl-4-[(1-methylimidazol-2-yl)methylamino]benzenesulfonamide.
What is the SMILES notation for 3-amino-N-methyl-4-[(1-methylimidazol-2-yl)methylamino]benzenesulfonamide?
The canonical SMILES for 3-amino-N-methyl-4-[(1-methylimidazol-2-yl)methylamino]benzenesulfonamide is CNS(=O)(=O)c1ccc(NCc2nccn2C)c(N)c1.
What is the InChIKey of 3-amino-N-methyl-4-[(1-methylimidazol-2-yl)methylamino]benzenesulfonamide?
The InChIKey is ICFIYOAPVNXMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S/c1-14-20(18,19)9-3-4-11(10(13)7-9)16-8-12-15-5-6-17(12)2/h3-7,14,16H,8,13H2,1-2H3.
What are the key properties of 3-amino-N-methyl-4-[(1-methylimidazol-2-yl)methylamino]benzenesulfonamide?
3-amino-N-methyl-4-[(1-methylimidazol-2-yl)methylamino]benzenesulfonamide has a molecular weight of 295.37 g/mol, XLogP of 0.52, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-methyl-4-[(1-methylimidazol-2-yl)methylamino]benzenesulfonamide is sourced from PubChem (CID 63293527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).