4-amino-2-cyano-N-pentan-3-ylbenzenesulfonamide

C12H17N3O2S — CID 43255682

IUPAC4-amino-2-cyano-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)NS(=O)(=O)c1ccc(N)cc1C#N
InChIInChI=1S/C12H17N3O2S/c1-3-11(4-2)15-18(16,17)12-6-5-10(14)7-9(12)8-13/h5-7,11,15H,3-4,14H2,1-2H3
InChIKeyVJQBRAHQNMEGLN-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.61
Rot. Bonds5

About 4-amino-2-cyano-N-pentan-3-ylbenzenesulfonamide

4-amino-2-cyano-N-pentan-3-ylbenzenesulfonamide (PubChem CID 43255682) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 4-amino-2-cyano-N-pentan-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-2-cyano-N-pentan-3-ylbenzenesulfonamide
PubChem CID43255682
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name4-amino-2-cyano-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)NS(=O)(=O)c1ccc(N)cc1C#N
InChIInChI=1S/C12H17N3O2S/c1-3-11(4-2)15-18(16,17)12-6-5-10(14)7-9(12)8-13/h5-7,11,15H,3-4,14H2,1-2H3
InChIKeyVJQBRAHQNMEGLN-UHFFFAOYSA-N
XLogP1.61
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.61
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

4-amino-N-butan-2-yl-2-cyanobenzenesulfonamide
CID 43255660
4-amino-2-cyano-N-ethylbenzenesulfonamide
CID 43255698
4-amino-2-cyano-N-[1-(dimethylamino)propan-2-yl]benzenesulfonamide
CID 82945076
4-amino-2-cyano-N-(4-hydroxybutan-2-yl)benzenesulfonamide
CID 83176394
4-amino-2-cyano-N-pent-4-en-2-ylbenzenesulfonamide
CID 113466265
2-[(4-amino-2-cyanophenyl)sulfonylamino]-N-ethyl-N-methylpropanamide
CID 103106525
5-amino-2-ethyl-N-pentan-3-ylbenzenesulfonamide
CID 43255687
4-amino-2-methoxy-N-pentan-3-ylbenzenesulfonamide
CID 43257004
4-amino-2-cyano-N-[(2R)-2-hydroxypropyl]benzenesulfonamide
CID 93081252
4-amino-2-cyano-N-[1-(5-methylfuran-2-yl)ethyl]benzenesulfonamide
CID 61126627
2-cyano-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 93084103
4-amino-2-cyano-N-(1-hydroxy-3-methylpentan-3-yl)benzenesulfonamide
CID 106165292

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-cyano-N-pentan-3-ylbenzenesulfonamide?
The IUPAC name of 4-amino-2-cyano-N-pentan-3-ylbenzenesulfonamide (CID 43255682) is 4-amino-2-cyano-N-pentan-3-ylbenzenesulfonamide.
What is the SMILES notation for 4-amino-2-cyano-N-pentan-3-ylbenzenesulfonamide?
The canonical SMILES for 4-amino-2-cyano-N-pentan-3-ylbenzenesulfonamide is CCC(CC)NS(=O)(=O)c1ccc(N)cc1C#N.
What is the InChIKey of 4-amino-2-cyano-N-pentan-3-ylbenzenesulfonamide?
The InChIKey is VJQBRAHQNMEGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-3-11(4-2)15-18(16,17)12-6-5-10(14)7-9(12)8-13/h5-7,11,15H,3-4,14H2,1-2H3.
What are the key properties of 4-amino-2-cyano-N-pentan-3-ylbenzenesulfonamide?
4-amino-2-cyano-N-pentan-3-ylbenzenesulfonamide has a molecular weight of 267.35 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-cyano-N-pentan-3-ylbenzenesulfonamide is sourced from PubChem (CID 43255682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).