3-amino-N-methyl-4-(2-methylsulfonylethylamino)benzenesulfonamide

C10H17N3O4S2 — CID 54935258

IUPAC3-amino-N-methyl-4-(2-methylsulfonylethylamino)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NCCS(C)(=O)=O)c(N)c1
InChIInChI=1S/C10H17N3O4S2/c1-12-19(16,17)8-3-4-10(9(11)7-8)13-5-6-18(2,14)15/h3-4,7,12-13H,5-6,11H2,1-2H3
InChIKeyQBXGTISYDAQLEU-UHFFFAOYSA-N
MW307.40 g/mol
LogP-0.37
Rot. Bonds6

About 3-amino-N-methyl-4-(2-methylsulfonylethylamino)benzenesulfonamide

3-amino-N-methyl-4-(2-methylsulfonylethylamino)benzenesulfonamide (PubChem CID 54935258) has the molecular formula C10H17N3O4S2 and a molecular weight of 307.40 g/mol. Its IUPAC name is 3-amino-N-methyl-4-(2-methylsulfonylethylamino)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-methyl-4-(2-methylsulfonylethylamino)benzenesulfonamide
PubChem CID54935258
Molecular FormulaC10H17N3O4S2
Molecular Weight307.40 g/mol
Exact Mass307.07
IUPAC Name3-amino-N-methyl-4-(2-methylsulfonylethylamino)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NCCS(C)(=O)=O)c(N)c1
InChIInChI=1S/C10H17N3O4S2/c1-12-19(16,17)8-3-4-10(9(11)7-8)13-5-6-18(2,14)15/h3-4,7,12-13H,5-6,11H2,1-2H3
InChIKeyQBXGTISYDAQLEU-UHFFFAOYSA-N
XLogP-0.37
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 5-0.37
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

3-amino-4-[2-(2-hydroxyethoxy)ethylamino]-N-methylbenzenesulfonamide
CID 62498772
2-(2-amino-4-methylsulfonylanilino)-N-methylethanesulfonamide
CID 106333936
3-amino-4-(2-cyclopentylethylamino)-N-methylbenzenesulfonamide
CID 60920158
4-methyl-1-N-(2-methylsulfonylethyl)benzene-1,2-diamine
CID 60918123
3-amino-4-(tert-butylamino)-N-methylbenzenesulfonamide
CID 43449158
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-[2-[2-methoxyethyl(methyl)amino]ethylamino]-N-methylbenzenesulfonamide
CID 62843446
3-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]-N-methylbenzenesulfonamide
CID 106037282
3-amino-N-methyl-4-(pyridin-4-ylmethylamino)benzenesulfonamide
CID 43449150
3-amino-N-methyl-4-methylsulfonylbenzenesulfonamide
CID 67169234
3-amino-N-methyl-4-[(1-methylcyclopentyl)methylamino]benzenesulfonamide
CID 63821852

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-methyl-4-(2-methylsulfonylethylamino)benzenesulfonamide?
The IUPAC name of 3-amino-N-methyl-4-(2-methylsulfonylethylamino)benzenesulfonamide (CID 54935258) is 3-amino-N-methyl-4-(2-methylsulfonylethylamino)benzenesulfonamide.
What is the SMILES notation for 3-amino-N-methyl-4-(2-methylsulfonylethylamino)benzenesulfonamide?
The canonical SMILES for 3-amino-N-methyl-4-(2-methylsulfonylethylamino)benzenesulfonamide is CNS(=O)(=O)c1ccc(NCCS(C)(=O)=O)c(N)c1.
What is the InChIKey of 3-amino-N-methyl-4-(2-methylsulfonylethylamino)benzenesulfonamide?
The InChIKey is QBXGTISYDAQLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O4S2/c1-12-19(16,17)8-3-4-10(9(11)7-8)13-5-6-18(2,14)15/h3-4,7,12-13H,5-6,11H2,1-2H3.
What are the key properties of 3-amino-N-methyl-4-(2-methylsulfonylethylamino)benzenesulfonamide?
3-amino-N-methyl-4-(2-methylsulfonylethylamino)benzenesulfonamide has a molecular weight of 307.40 g/mol, XLogP of -0.37, 6 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-(2-methylsulfonylethylamino)benzenesulfonamide is sourced from PubChem (CID 54935258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).