3-amino-N-methyl-4-methylsulfonylbenzenesulfonamide

C8H12N2O4S2 — CID 67169234

IUPAC3-amino-N-methyl-4-methylsulfonylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(S(C)(=O)=O)c(N)c1
InChIInChI=1S/C8H12N2O4S2/c1-10-16(13,14)6-3-4-8(7(9)5-6)15(2,11)12/h3-5,10H,9H2,1-2H3
InChIKeyAFDQDEYJUOLHMP-UHFFFAOYSA-N
MW264.33 g/mol
LogP-0.42
Rot. Bonds3

About 3-amino-N-methyl-4-methylsulfonylbenzenesulfonamide

3-amino-N-methyl-4-methylsulfonylbenzenesulfonamide (PubChem CID 67169234) has the molecular formula C8H12N2O4S2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 3-amino-N-methyl-4-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-methyl-4-methylsulfonylbenzenesulfonamide
PubChem CID67169234
Molecular FormulaC8H12N2O4S2
Molecular Weight264.33 g/mol
Exact Mass264.02
IUPAC Name3-amino-N-methyl-4-methylsulfonylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(S(C)(=O)=O)c(N)c1
InChIInChI=1S/C8H12N2O4S2/c1-10-16(13,14)6-3-4-8(7(9)5-6)15(2,11)12/h3-5,10H,9H2,1-2H3
InChIKeyAFDQDEYJUOLHMP-UHFFFAOYSA-N
XLogP-0.42
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-methylsulfonylbenzenesulfonyl fluoride
CID 44725262
3-amino-4-(tert-butylamino)-N-methylbenzenesulfonamide
CID 43449158
3-amino-N-methyl-4-(2-methylsulfonylethylamino)benzenesulfonamide
CID 54935258
4-methylsulfonylbenzene-1,3-diamine
CID 67023137
4-N,2-dimethylbenzene-1,4-disulfonamide
CID 162500455
5-fluoro-2-methylsulfonylaniline
CID 22567345
3-amino-N-methyl-4-[(2,2,3,3-tetramethylcyclopropyl)methylamino]benzenesulfonamide
CID 79352658
3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-methylbenzenesulfonamide
CID 115358102
3-amino-4-(azepan-1-yl)-N-methylbenzenesulfonamide
CID 43449085
3-amino-4-butoxy-N-methylbenzenesulfonamide
CID 43449328
5-bromo-2-methylsulfonylaniline;ethane
CID 145185380
4-amino-N-methyl-3-propan-2-ylsulfanylbenzenesulfonamide
CID 82901190

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-methyl-4-methylsulfonylbenzenesulfonamide?
The IUPAC name of 3-amino-N-methyl-4-methylsulfonylbenzenesulfonamide (CID 67169234) is 3-amino-N-methyl-4-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-methyl-4-methylsulfonylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-methyl-4-methylsulfonylbenzenesulfonamide is CNS(=O)(=O)c1ccc(S(C)(=O)=O)c(N)c1.
What is the InChIKey of 3-amino-N-methyl-4-methylsulfonylbenzenesulfonamide?
The InChIKey is AFDQDEYJUOLHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4S2/c1-10-16(13,14)6-3-4-8(7(9)5-6)15(2,11)12/h3-5,10H,9H2,1-2H3.
What are the key properties of 3-amino-N-methyl-4-methylsulfonylbenzenesulfonamide?
3-amino-N-methyl-4-methylsulfonylbenzenesulfonamide has a molecular weight of 264.33 g/mol, XLogP of -0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-methyl-4-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 67169234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).