2-amino-3-[2-cyanoethyl(propan-2-yl)amino]benzenesulfonamide

C12H18N4O2S — CID 112674800

IUPAC2-amino-3-[2-cyanoethyl(propan-2-yl)amino]benzenesulfonamide
SMILESCC(C)N(CCC#N)c1cccc(S(N)(=O)=O)c1N
InChIInChI=1S/C12H18N4O2S/c1-9(2)16(8-4-7-13)10-5-3-6-11(12(10)14)19(15,17)18/h3,5-6,9H,4,8,14H2,1-2H3,(H2,15,17,18)
InChIKeyNWNYWPIABBOGBW-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.04
Rot. Bonds5

About 2-amino-3-[2-cyanoethyl(propan-2-yl)amino]benzenesulfonamide

2-amino-3-[2-cyanoethyl(propan-2-yl)amino]benzenesulfonamide (PubChem CID 112674800) has the molecular formula C12H18N4O2S and a molecular weight of 282.37 g/mol. Its IUPAC name is 2-amino-3-[2-cyanoethyl(propan-2-yl)amino]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-3-[2-cyanoethyl(propan-2-yl)amino]benzenesulfonamide
PubChem CID112674800
Molecular FormulaC12H18N4O2S
Molecular Weight282.37 g/mol
Exact Mass282.12
IUPAC Name2-amino-3-[2-cyanoethyl(propan-2-yl)amino]benzenesulfonamide
SMILESCC(C)N(CCC#N)c1cccc(S(N)(=O)=O)c1N
InChIInChI=1S/C12H18N4O2S/c1-9(2)16(8-4-7-13)10-5-3-6-11(12(10)14)19(15,17)18/h3,5-6,9H,4,8,14H2,1-2H3,(H2,15,17,18)
InChIKeyNWNYWPIABBOGBW-UHFFFAOYSA-N
XLogP1.04
TPSA113.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-amino-3-[2-cyanoethyl(propan-2-yl)amino]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-amino-2-methyl-N-propan-2-ylanilino)propanenitrile
CID 63063256
1-N-ethyl-3-methylsulfonyl-1-N-propan-2-ylbenzene-1,2-diamine
CID 82003552
3-[2-amino-N-(2-methoxyethyl)-3-methylsulfonylanilino]propanenitrile
CID 82003469
1-N-(2-methoxyethyl)-3-methylsulfonyl-1-N-propan-2-ylbenzene-1,2-diamine
CID 82948630
3-methylsulfonyl-1-N-pentyl-1-N-propan-2-ylbenzene-1,2-diamine
CID 82003256
2-[2-cyanoethyl(propan-2-yl)amino]-6-methylsulfanylbenzonitrile
CID 113385454
3-amino-N-(2-cyanoethyl)-2-methyl-N-propan-2-ylbenzenesulfonamide
CID 43577683
2-amino-3-[methyl(3,3,3-trifluoropropyl)amino]benzenesulfonamide
CID 112674964
2-amino-3-[propyl(2,2,2-trifluoroethyl)amino]benzenesulfonamide
CID 115992553
3-[4-(1-aminoethyl)-2-bromo-N-propan-2-ylanilino]propanenitrile
CID 62910462
2-amino-3-propan-2-ylbenzenesulfonamide
CID 67063379
2-amino-3-ethylsulfanylbenzenesulfonamide
CID 112675163

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-cyanoethyl(propan-2-yl)amino]benzenesulfonamide?
The IUPAC name of 2-amino-3-[2-cyanoethyl(propan-2-yl)amino]benzenesulfonamide (CID 112674800) is 2-amino-3-[2-cyanoethyl(propan-2-yl)amino]benzenesulfonamide.
What is the SMILES notation for 2-amino-3-[2-cyanoethyl(propan-2-yl)amino]benzenesulfonamide?
The canonical SMILES for 2-amino-3-[2-cyanoethyl(propan-2-yl)amino]benzenesulfonamide is CC(C)N(CCC#N)c1cccc(S(N)(=O)=O)c1N.
What is the InChIKey of 2-amino-3-[2-cyanoethyl(propan-2-yl)amino]benzenesulfonamide?
The InChIKey is NWNYWPIABBOGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S/c1-9(2)16(8-4-7-13)10-5-3-6-11(12(10)14)19(15,17)18/h3,5-6,9H,4,8,14H2,1-2H3,(H2,15,17,18).
What are the key properties of 2-amino-3-[2-cyanoethyl(propan-2-yl)amino]benzenesulfonamide?
2-amino-3-[2-cyanoethyl(propan-2-yl)amino]benzenesulfonamide has a molecular weight of 282.37 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-cyanoethyl(propan-2-yl)amino]benzenesulfonamide is sourced from PubChem (CID 112674800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).