2-amino-4-cyano-N-(5-methylhexan-2-yl)benzenesulfonamide

C14H21N3O2S — CID 64900647

IUPAC2-amino-4-cyano-N-(5-methylhexan-2-yl)benzenesulfonamide
SMILESCC(C)CCC(C)NS(=O)(=O)c1ccc(C#N)cc1N
InChIInChI=1S/C14H21N3O2S/c1-10(2)4-5-11(3)17-20(18,19)14-7-6-12(9-15)8-13(14)16/h6-8,10-11,17H,4-5,16H2,1-3H3
InChIKeyFKPGGGTUROMQIO-UHFFFAOYSA-N
MW295.41 g/mol
LogP2.24
Rot. Bonds6

About 2-amino-4-cyano-N-(5-methylhexan-2-yl)benzenesulfonamide

2-amino-4-cyano-N-(5-methylhexan-2-yl)benzenesulfonamide (PubChem CID 64900647) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 2-amino-4-cyano-N-(5-methylhexan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-amino-4-cyano-N-(5-methylhexan-2-yl)benzenesulfonamide
PubChem CID64900647
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name2-amino-4-cyano-N-(5-methylhexan-2-yl)benzenesulfonamide
SMILESCC(C)CCC(C)NS(=O)(=O)c1ccc(C#N)cc1N
InChIInChI=1S/C14H21N3O2S/c1-10(2)4-5-11(3)17-20(18,19)14-7-6-12(9-15)8-13(14)16/h6-8,10-11,17H,4-5,16H2,1-3H3
InChIKeyFKPGGGTUROMQIO-UHFFFAOYSA-N
XLogP2.24
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-cyano-N-(5-methylhexan-2-yl)benzenesulfonamide
CID 42999377
2-amino-4-cyano-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 106153276
2-amino-4-cyano-N-(1-methoxybutan-2-yl)benzenesulfonamide
CID 64897655
2-amino-4-cyano-N-[1-(furan-2-yl)ethyl]benzenesulfonamide
CID 64898473
2-amino-4-methyl-N-(6-methylheptan-2-yl)benzenesulfonamide
CID 61110431
2-amino-4-cyano-N-(2-methoxypropyl)benzenesulfonamide
CID 102694330
2-amino-4-fluoro-N-(6-methylheptan-2-yl)benzenesulfonamide
CID 61108154
5-amino-2-methyl-N-(5-methylhexan-2-yl)benzenesulfonamide
CID 43576401
2-chloro-4-cyano-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide
CID 103989875
N-[(2S)-1-amino-4-methylpentan-2-yl]-4-cyano-2-methylbenzenesulfonamide
CID 97238595
N-(1-chloropropan-2-yl)-5-cyano-2-methylbenzenesulfonamide
CID 106442039
2-amino-4-bromo-N-pentan-2-ylbenzenesulfonamide
CID 43258160

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-cyano-N-(5-methylhexan-2-yl)benzenesulfonamide?
The IUPAC name of 2-amino-4-cyano-N-(5-methylhexan-2-yl)benzenesulfonamide (CID 64900647) is 2-amino-4-cyano-N-(5-methylhexan-2-yl)benzenesulfonamide.
What is the SMILES notation for 2-amino-4-cyano-N-(5-methylhexan-2-yl)benzenesulfonamide?
The canonical SMILES for 2-amino-4-cyano-N-(5-methylhexan-2-yl)benzenesulfonamide is CC(C)CCC(C)NS(=O)(=O)c1ccc(C#N)cc1N.
What is the InChIKey of 2-amino-4-cyano-N-(5-methylhexan-2-yl)benzenesulfonamide?
The InChIKey is FKPGGGTUROMQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-10(2)4-5-11(3)17-20(18,19)14-7-6-12(9-15)8-13(14)16/h6-8,10-11,17H,4-5,16H2,1-3H3.
What are the key properties of 2-amino-4-cyano-N-(5-methylhexan-2-yl)benzenesulfonamide?
2-amino-4-cyano-N-(5-methylhexan-2-yl)benzenesulfonamide has a molecular weight of 295.41 g/mol, XLogP of 2.24, 6 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-(5-methylhexan-2-yl)benzenesulfonamide is sourced from PubChem (CID 64900647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).