2-amino-N-butyl-4-cyano-N-ethylbenzenesulfonamide

C13H19N3O2S — CID 64899980

IUPAC2-amino-N-butyl-4-cyano-N-ethylbenzenesulfonamide
SMILESCCCCN(CC)S(=O)(=O)c1ccc(C#N)cc1N
InChIInChI=1S/C13H19N3O2S/c1-3-5-8-16(4-2)19(17,18)13-7-6-11(10-14)9-12(13)15/h6-7,9H,3-5,8,15H2,1-2H3
InChIKeyDMSGHHLZDALMFA-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.95
Rot. Bonds6

About 2-amino-N-butyl-4-cyano-N-ethylbenzenesulfonamide

2-amino-N-butyl-4-cyano-N-ethylbenzenesulfonamide (PubChem CID 64899980) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-amino-N-butyl-4-cyano-N-ethylbenzenesulfonamide.

Molecular Properties

Compound Name2-amino-N-butyl-4-cyano-N-ethylbenzenesulfonamide
PubChem CID64899980
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name2-amino-N-butyl-4-cyano-N-ethylbenzenesulfonamide
SMILESCCCCN(CC)S(=O)(=O)c1ccc(C#N)cc1N
InChIInChI=1S/C13H19N3O2S/c1-3-5-8-16(4-2)19(17,18)13-7-6-11(10-14)9-12(13)15/h6-7,9H,3-5,8,15H2,1-2H3
InChIKeyDMSGHHLZDALMFA-UHFFFAOYSA-N
XLogP1.95
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-N-butyl-4-cyano-N-ethylbenzenesulfonamide?
The IUPAC name of 2-amino-N-butyl-4-cyano-N-ethylbenzenesulfonamide (CID 64899980) is 2-amino-N-butyl-4-cyano-N-ethylbenzenesulfonamide.
What is the SMILES notation for 2-amino-N-butyl-4-cyano-N-ethylbenzenesulfonamide?
The canonical SMILES for 2-amino-N-butyl-4-cyano-N-ethylbenzenesulfonamide is CCCCN(CC)S(=O)(=O)c1ccc(C#N)cc1N.
What is the InChIKey of 2-amino-N-butyl-4-cyano-N-ethylbenzenesulfonamide?
The InChIKey is DMSGHHLZDALMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-3-5-8-16(4-2)19(17,18)13-7-6-11(10-14)9-12(13)15/h6-7,9H,3-5,8,15H2,1-2H3.
What are the key properties of 2-amino-N-butyl-4-cyano-N-ethylbenzenesulfonamide?
2-amino-N-butyl-4-cyano-N-ethylbenzenesulfonamide has a molecular weight of 281.38 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-butyl-4-cyano-N-ethylbenzenesulfonamide is sourced from PubChem (CID 64899980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).