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

C13H17N3O2S2 — CID 80646024

IUPAC2-amino-N-methyl-4-[(4-methylthiophen-3-yl)methylamino]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NCc2cscc2C)cc1N
InChIInChI=1S/C13H17N3O2S2/c1-9-7-19-8-10(9)6-16-11-3-4-13(12(14)5-11)20(17,18)15-2/h3-5,7-8,15-16H,6,14H2,1-2H3
InChIKeyPYWXEUGMOORFAN-UHFFFAOYSA-N
MW311.43 g/mol
LogP2.16
Rot. Bonds5

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

2-amino-N-methyl-4-[(4-methylthiophen-3-yl)methylamino]benzenesulfonamide (PubChem CID 80646024) has the molecular formula C13H17N3O2S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 2-amino-N-methyl-4-[(4-methylthiophen-3-yl)methylamino]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-N-methyl-4-[(4-methylthiophen-3-yl)methylamino]benzenesulfonamide
PubChem CID80646024
Molecular FormulaC13H17N3O2S2
Molecular Weight311.43 g/mol
Exact Mass311.08
IUPAC Name2-amino-N-methyl-4-[(4-methylthiophen-3-yl)methylamino]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NCc2cscc2C)cc1N
InChIInChI=1S/C13H17N3O2S2/c1-9-7-19-8-10(9)6-16-11-3-4-13(12(14)5-11)20(17,18)15-2/h3-5,7-8,15-16H,6,14H2,1-2H3
InChIKeyPYWXEUGMOORFAN-UHFFFAOYSA-N
XLogP2.16
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-methyl-4-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzenesulfonamide
CID 80645661
2-amino-4-(furan-2-ylmethylamino)-N-methylbenzenesulfonamide
CID 80646286
5-[(2-aminophenyl)methylamino]-N,2-dimethylbenzenesulfonamide
CID 66387661
3-N-[(4-methylthiophen-3-yl)methyl]benzene-1,3-diamine
CID 22245339
2-amino-N-methyl-4-(2H-tetrazol-5-ylmethylamino)benzenesulfonamide
CID 80646512
2-amino-N-methyl-4-(2-sulfamoylethylamino)benzenesulfonamide
CID 80645656
2-amino-4-(3-hydroxypropylamino)-N-methylbenzenesulfonamide
CID 80645934
2-amino-N-methyl-4-[(2-methyl-3-methylsulfanylpropyl)amino]benzenesulfonamide
CID 80646449
2-amino-N-methyl-4-(pyridin-3-ylmethylamino)benzenesulfonamide
CID 80645584
2-amino-N-methyl-4-(1H-pyrazol-4-ylmethylamino)benzenesulfonamide
CID 80645593
2-amino-N-methyl-4-(octylamino)benzenesulfonamide
CID 115566200
2-amino-4-(3-fluoro-4-methylanilino)-N-methylbenzenesulfonamide
CID 80642093

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-methyl-4-[(4-methylthiophen-3-yl)methylamino]benzenesulfonamide?
The IUPAC name of 2-amino-N-methyl-4-[(4-methylthiophen-3-yl)methylamino]benzenesulfonamide (CID 80646024) is 2-amino-N-methyl-4-[(4-methylthiophen-3-yl)methylamino]benzenesulfonamide.
What is the SMILES notation for 2-amino-N-methyl-4-[(4-methylthiophen-3-yl)methylamino]benzenesulfonamide?
The canonical SMILES for 2-amino-N-methyl-4-[(4-methylthiophen-3-yl)methylamino]benzenesulfonamide is CNS(=O)(=O)c1ccc(NCc2cscc2C)cc1N.
What is the InChIKey of 2-amino-N-methyl-4-[(4-methylthiophen-3-yl)methylamino]benzenesulfonamide?
The InChIKey is PYWXEUGMOORFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S2/c1-9-7-19-8-10(9)6-16-11-3-4-13(12(14)5-11)20(17,18)15-2/h3-5,7-8,15-16H,6,14H2,1-2H3.
What are the key properties of 2-amino-N-methyl-4-[(4-methylthiophen-3-yl)methylamino]benzenesulfonamide?
2-amino-N-methyl-4-[(4-methylthiophen-3-yl)methylamino]benzenesulfonamide has a molecular weight of 311.43 g/mol, XLogP of 2.16, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-methyl-4-[(4-methylthiophen-3-yl)methylamino]benzenesulfonamide is sourced from PubChem (CID 80646024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).