2-amino-4-cyano-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide

C13H19N3O3S — CID 64900444

IUPAC2-amino-4-cyano-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide
SMILESCCC(CC)(CO)NS(=O)(=O)c1ccc(C#N)cc1N
InChIInChI=1S/C13H19N3O3S/c1-3-13(4-2,9-17)16-20(18,19)12-6-5-10(8-14)7-11(12)15/h5-7,16-17H,3-4,9,15H2,1-2H3
InChIKeyOKYWBRDRMGXMPX-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.97
Rot. Bonds6

About 2-amino-4-cyano-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide

2-amino-4-cyano-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide (PubChem CID 64900444) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-amino-4-cyano-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-4-cyano-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide
PubChem CID64900444
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name2-amino-4-cyano-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide
SMILESCCC(CC)(CO)NS(=O)(=O)c1ccc(C#N)cc1N
InChIInChI=1S/C13H19N3O3S/c1-3-13(4-2,9-17)16-20(18,19)12-6-5-10(8-14)7-11(12)15/h5-7,16-17H,3-4,9,15H2,1-2H3
InChIKeyOKYWBRDRMGXMPX-UHFFFAOYSA-N
XLogP0.97
TPSA116.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-cyano-N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfonamide
CID 115357947
2-amino-N-[3-(hydroxymethyl)pentan-3-yl]-4-methoxybenzenesulfonamide
CID 62524804
2-amino-4-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide
CID 107864437
3-cyano-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide
CID 62522313
5-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzenesulfonamide
CID 107848116
2-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methylbenzenesulfonamide
CID 107843630
4-amino-2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide
CID 62525141
2-amino-4-chloro-N-(3-ethylpentan-3-yl)benzenesulfonamide
CID 65039815
4-amino-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzenesulfonamide
CID 107864487
2-[(2-amino-4-cyanophenyl)sulfonylamino]-N-methylacetamide
CID 64899773
2-amino-4-cyano-N-octylbenzenesulfonamide
CID 115566069
3-[(2-amino-4-cyanophenyl)sulfonylamino]-N,2,2-trimethylpropanamide
CID 106274931

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-cyano-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide?
The IUPAC name of 2-amino-4-cyano-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide (CID 64900444) is 2-amino-4-cyano-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide.
What is the SMILES notation for 2-amino-4-cyano-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide?
The canonical SMILES for 2-amino-4-cyano-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide is CCC(CC)(CO)NS(=O)(=O)c1ccc(C#N)cc1N.
What is the InChIKey of 2-amino-4-cyano-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide?
The InChIKey is OKYWBRDRMGXMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-3-13(4-2,9-17)16-20(18,19)12-6-5-10(8-14)7-11(12)15/h5-7,16-17H,3-4,9,15H2,1-2H3.
What are the key properties of 2-amino-4-cyano-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide?
2-amino-4-cyano-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide has a molecular weight of 297.38 g/mol, XLogP of 0.97, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-cyano-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide is sourced from PubChem (CID 64900444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).