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'}

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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).