2-amino-4-cyano-N-octylbenzenesulfonamide

C15H23N3O2S — CID 115566069

IUPAC2-amino-4-cyano-N-octylbenzenesulfonamide
SMILESCCCCCCCCNS(=O)(=O)c1ccc(C#N)cc1N
InChIInChI=1S/C15H23N3O2S/c1-2-3-4-5-6-7-10-18-21(19,20)15-9-8-13(12-16)11-14(15)17/h8-9,11,18H,2-7,10,17H2,1H3
InChIKeyZOKXQGIZMHNHCI-UHFFFAOYSA-N
MW309.44 g/mol
LogP2.78
Rot. Bonds9

About 2-amino-4-cyano-N-octylbenzenesulfonamide

2-amino-4-cyano-N-octylbenzenesulfonamide (PubChem CID 115566069) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is 2-amino-4-cyano-N-octylbenzenesulfonamide.

Molecular Properties

Compound Name2-amino-4-cyano-N-octylbenzenesulfonamide
PubChem CID115566069
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name2-amino-4-cyano-N-octylbenzenesulfonamide
SMILESCCCCCCCCNS(=O)(=O)c1ccc(C#N)cc1N
InChIInChI=1S/C15H23N3O2S/c1-2-3-4-5-6-7-10-18-21(19,20)15-9-8-13(12-16)11-14(15)17/h8-9,11,18H,2-7,10,17H2,1H3
InChIKeyZOKXQGIZMHNHCI-UHFFFAOYSA-N
XLogP2.78
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-4-cyano-N-(5,5,5-trifluoropentyl)benzenesulfonamide
CID 115515150
2-chloro-5-cyano-N-octylbenzenesulfonamide
CID 115568164
2-[(2-amino-4-cyanophenyl)sulfonylamino]-N-propylacetamide
CID 64899777
2-amino-4-cyano-N-(2-pyridin-4-ylethyl)benzenesulfonamide
CID 64899992
tert-butyl N-[2-[(2-amino-4-cyanophenyl)sulfonylamino]ethyl]carbamate
CID 104932801
3-cyano-N-pentylbenzenesulfonamide
CID 3575653
2-[(2-amino-4-cyanophenyl)sulfonylamino]-N-methylacetamide
CID 64899773
2-amino-4-cyano-N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfonamide
CID 115357947
2-amino-4-cyano-N-(2-methoxypropyl)benzenesulfonamide
CID 102694330
4-cyano-N-(4-hydroxybutyl)-2-methylbenzenesulfonamide
CID 106997450
N-(4-aminobutyl)-5-cyano-2-methylbenzenesulfonamide;hydrochloride
CID 120583646
2-amino-N-(2-but-3-enoxyethyl)-4-cyanobenzenesulfonamide
CID 106392608

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-cyano-N-octylbenzenesulfonamide?
The IUPAC name of 2-amino-4-cyano-N-octylbenzenesulfonamide (CID 115566069) is 2-amino-4-cyano-N-octylbenzenesulfonamide.
What is the SMILES notation for 2-amino-4-cyano-N-octylbenzenesulfonamide?
The canonical SMILES for 2-amino-4-cyano-N-octylbenzenesulfonamide is CCCCCCCCNS(=O)(=O)c1ccc(C#N)cc1N.
What is the InChIKey of 2-amino-4-cyano-N-octylbenzenesulfonamide?
The InChIKey is ZOKXQGIZMHNHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-2-3-4-5-6-7-10-18-21(19,20)15-9-8-13(12-16)11-14(15)17/h8-9,11,18H,2-7,10,17H2,1H3.
What are the key properties of 2-amino-4-cyano-N-octylbenzenesulfonamide?
2-amino-4-cyano-N-octylbenzenesulfonamide has a molecular weight of 309.44 g/mol, XLogP of 2.78, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-cyano-N-octylbenzenesulfonamide is sourced from PubChem (CID 115566069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).