2-amino-N,N-dimethyl-3-(3-methylsulfonylpropylamino)benzenesulfonamide

C12H21N3O4S2 — CID 107116170

IUPAC2-amino-N,N-dimethyl-3-(3-methylsulfonylpropylamino)benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(NCCCS(C)(=O)=O)c1N
InChIInChI=1S/C12H21N3O4S2/c1-15(2)21(18,19)11-7-4-6-10(12(11)13)14-8-5-9-20(3,16)17/h4,6-7,14H,5,8-9,13H2,1-3H3
InChIKeyQETJRATUCKIPLI-UHFFFAOYSA-N
MW335.45 g/mol
LogP0.37
Rot. Bonds7

About 2-amino-N,N-dimethyl-3-(3-methylsulfonylpropylamino)benzenesulfonamide

2-amino-N,N-dimethyl-3-(3-methylsulfonylpropylamino)benzenesulfonamide (PubChem CID 107116170) has the molecular formula C12H21N3O4S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 2-amino-N,N-dimethyl-3-(3-methylsulfonylpropylamino)benzenesulfonamide.

Molecular Properties

Compound Name2-amino-N,N-dimethyl-3-(3-methylsulfonylpropylamino)benzenesulfonamide
PubChem CID107116170
Molecular FormulaC12H21N3O4S2
Molecular Weight335.45 g/mol
Exact Mass335.10
IUPAC Name2-amino-N,N-dimethyl-3-(3-methylsulfonylpropylamino)benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(NCCCS(C)(=O)=O)c1N
InChIInChI=1S/C12H21N3O4S2/c1-15(2)21(18,19)11-7-4-6-10(12(11)13)14-8-5-9-20(3,16)17/h4,6-7,14H,5,8-9,13H2,1-3H3
InChIKeyQETJRATUCKIPLI-UHFFFAOYSA-N
XLogP0.37
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N,N-dimethyl-3-(3-propoxypropylamino)benzenesulfonamide
CID 107116608
2-amino-N,N-dimethyl-3-(3,3,3-trifluoropropylamino)benzenesulfonamide
CID 107116285
2-amino-3-(3-methylsulfonylpropylamino)benzonitrile
CID 113444736
2-amino-N,N-dimethyl-3-(2-thiophen-2-ylethylamino)benzenesulfonamide
CID 107115573
2-[2-amino-3-(dimethylsulfamoyl)anilino]acetic acid
CID 107116230
2-amino-3-[2-(1H-imidazol-2-yl)ethylamino]-N,N-dimethylbenzenesulfonamide
CID 107116762
2-amino-3-(3-methylsulfonylpropylamino)benzamide
CID 115545630
2-amino-3-(tert-butylamino)-N,N-dimethylbenzenesulfonamide
CID 107115613
2-amino-N,N-dimethyl-3-(2-pyrazol-1-ylethylamino)benzenesulfonamide
CID 107116008
2-N-(3-methylsulfonylpropyl)benzene-1,2-diamine
CID 18334911
2-amino-N,N-dimethyl-3-[2-(1H-1,2,4-triazol-5-yl)ethylamino]benzenesulfonamide
CID 107116378
2-amino-3-[(2-ethyl-2-hydroxybutyl)amino]-N,N-dimethylbenzenesulfonamide
CID 107116413

Frequently Asked Questions

What is the IUPAC name of 2-amino-N,N-dimethyl-3-(3-methylsulfonylpropylamino)benzenesulfonamide?
The IUPAC name of 2-amino-N,N-dimethyl-3-(3-methylsulfonylpropylamino)benzenesulfonamide (CID 107116170) is 2-amino-N,N-dimethyl-3-(3-methylsulfonylpropylamino)benzenesulfonamide.
What is the SMILES notation for 2-amino-N,N-dimethyl-3-(3-methylsulfonylpropylamino)benzenesulfonamide?
The canonical SMILES for 2-amino-N,N-dimethyl-3-(3-methylsulfonylpropylamino)benzenesulfonamide is CN(C)S(=O)(=O)c1cccc(NCCCS(C)(=O)=O)c1N.
What is the InChIKey of 2-amino-N,N-dimethyl-3-(3-methylsulfonylpropylamino)benzenesulfonamide?
The InChIKey is QETJRATUCKIPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4S2/c1-15(2)21(18,19)11-7-4-6-10(12(11)13)14-8-5-9-20(3,16)17/h4,6-7,14H,5,8-9,13H2,1-3H3.
What are the key properties of 2-amino-N,N-dimethyl-3-(3-methylsulfonylpropylamino)benzenesulfonamide?
2-amino-N,N-dimethyl-3-(3-methylsulfonylpropylamino)benzenesulfonamide has a molecular weight of 335.45 g/mol, XLogP of 0.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N,N-dimethyl-3-(3-methylsulfonylpropylamino)benzenesulfonamide is sourced from PubChem (CID 107116170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).