2-amino-N-methyl-4-[(2-methyl-3-methylsulfanylpropyl)amino]benzenesulfonamide

C12H21N3O2S2 — CID 80646449

IUPAC2-amino-N-methyl-4-[(2-methyl-3-methylsulfanylpropyl)amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NCC(C)CSC)cc1N
InChIInChI=1S/C12H21N3O2S2/c1-9(8-18-3)7-15-10-4-5-12(11(13)6-10)19(16,17)14-2/h4-6,9,14-15H,7-8,13H2,1-3H3
InChIKeyOBQBFQKRPYIIMN-UHFFFAOYSA-N
MW303.45 g/mol
LogP1.59
Rot. Bonds7

About 2-amino-N-methyl-4-[(2-methyl-3-methylsulfanylpropyl)amino]benzenesulfonamide

2-amino-N-methyl-4-[(2-methyl-3-methylsulfanylpropyl)amino]benzenesulfonamide (PubChem CID 80646449) has the molecular formula C12H21N3O2S2 and a molecular weight of 303.45 g/mol. Its IUPAC name is 2-amino-N-methyl-4-[(2-methyl-3-methylsulfanylpropyl)amino]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-N-methyl-4-[(2-methyl-3-methylsulfanylpropyl)amino]benzenesulfonamide
PubChem CID80646449
Molecular FormulaC12H21N3O2S2
Molecular Weight303.45 g/mol
Exact Mass303.11
IUPAC Name2-amino-N-methyl-4-[(2-methyl-3-methylsulfanylpropyl)amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NCC(C)CSC)cc1N
InChIInChI=1S/C12H21N3O2S2/c1-9(8-18-3)7-15-10-4-5-12(11(13)6-10)19(16,17)14-2/h4-6,9,14-15H,7-8,13H2,1-3H3
InChIKeyOBQBFQKRPYIIMN-UHFFFAOYSA-N
XLogP1.59
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 51.59
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-(4-methylhexan-2-ylamino)benzenesulfonamide
CID 80645953
2-amino-N-methyl-4-(2-sulfamoylethylamino)benzenesulfonamide
CID 80645656
2-amino-N-methyl-4-(2-methylpentan-3-ylamino)benzenesulfonamide
CID 80645869
2-amino-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-N-methylbenzenesulfonamide
CID 80640880
2-amino-4-(3-hydroxypropylamino)-N-methylbenzenesulfonamide
CID 80645934
3-amino-4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzamide
CID 81471363
2-amino-N-methyl-4-(octylamino)benzenesulfonamide
CID 115566200
N-(2-methyl-3-methylsulfanylpropyl)-4-methylsulfonylaniline
CID 63966797
2-amino-4-(hexan-3-ylamino)-N-methylbenzenesulfonamide
CID 80645596
methyl 3-amino-4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoate
CID 63983735
2-amino-N-methyl-4-[(4-methylthiophen-3-yl)methylamino]benzenesulfonamide
CID 80646024
2-amino-4-(furan-2-ylmethylamino)-N-methylbenzenesulfonamide
CID 80646286

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-methyl-4-[(2-methyl-3-methylsulfanylpropyl)amino]benzenesulfonamide?
The IUPAC name of 2-amino-N-methyl-4-[(2-methyl-3-methylsulfanylpropyl)amino]benzenesulfonamide (CID 80646449) is 2-amino-N-methyl-4-[(2-methyl-3-methylsulfanylpropyl)amino]benzenesulfonamide.
What is the SMILES notation for 2-amino-N-methyl-4-[(2-methyl-3-methylsulfanylpropyl)amino]benzenesulfonamide?
The canonical SMILES for 2-amino-N-methyl-4-[(2-methyl-3-methylsulfanylpropyl)amino]benzenesulfonamide is CNS(=O)(=O)c1ccc(NCC(C)CSC)cc1N.
What is the InChIKey of 2-amino-N-methyl-4-[(2-methyl-3-methylsulfanylpropyl)amino]benzenesulfonamide?
The InChIKey is OBQBFQKRPYIIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S2/c1-9(8-18-3)7-15-10-4-5-12(11(13)6-10)19(16,17)14-2/h4-6,9,14-15H,7-8,13H2,1-3H3.
What are the key properties of 2-amino-N-methyl-4-[(2-methyl-3-methylsulfanylpropyl)amino]benzenesulfonamide?
2-amino-N-methyl-4-[(2-methyl-3-methylsulfanylpropyl)amino]benzenesulfonamide has a molecular weight of 303.45 g/mol, XLogP of 1.59, 7 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-[(2-methyl-3-methylsulfanylpropyl)amino]benzenesulfonamide is sourced from PubChem (CID 80646449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).