4-amino-N-butan-2-yl-2-cyanobenzenesulfonamide

C11H15N3O2S — CID 43255660

IUPAC4-amino-N-butan-2-yl-2-cyanobenzenesulfonamide
SMILESCCC(C)NS(=O)(=O)c1ccc(N)cc1C#N
InChIInChI=1S/C11H15N3O2S/c1-3-8(2)14-17(15,16)11-5-4-10(13)6-9(11)7-12/h4-6,8,14H,3,13H2,1-2H3
InChIKeyKMKDWWZIICAKDI-UHFFFAOYSA-N
MW253.33 g/mol
LogP1.22
Rot. Bonds4

About 4-amino-N-butan-2-yl-2-cyanobenzenesulfonamide

4-amino-N-butan-2-yl-2-cyanobenzenesulfonamide (PubChem CID 43255660) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is 4-amino-N-butan-2-yl-2-cyanobenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-butan-2-yl-2-cyanobenzenesulfonamide
PubChem CID43255660
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Name4-amino-N-butan-2-yl-2-cyanobenzenesulfonamide
SMILESCCC(C)NS(=O)(=O)c1ccc(N)cc1C#N
InChIInChI=1S/C11H15N3O2S/c1-3-8(2)14-17(15,16)11-5-4-10(13)6-9(11)7-12/h4-6,8,14H,3,13H2,1-2H3
InChIKeyKMKDWWZIICAKDI-UHFFFAOYSA-N
XLogP1.22
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 51.22
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-2-cyano-N-pentan-3-ylbenzenesulfonamide
CID 43255682
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
4-amino-2-cyano-N-ethylbenzenesulfonamide
CID 43255698
2-[(4-amino-2-cyanophenyl)sulfonylamino]-N-ethyl-N-methylpropanamide
CID 103106525
4-amino-2-cyano-N-[(2R)-2-hydroxypropyl]benzenesulfonamide
CID 93081252
5-amino-N-butan-2-yl-2-fluorobenzenesulfonamide
CID 43255365
4-amino-2-cyano-N-[1-(5-methylfuran-2-yl)ethyl]benzenesulfonamide
CID 61126627
4-amino-N-butan-2-yl-N-butyl-2-cyanobenzenesulfonamide
CID 61111292
4-amino-2-cyano-N-(1-hydroxy-3-methylpentan-3-yl)benzenesulfonamide
CID 106165292
4-amino-2-cyano-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide
CID 106368933

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-butan-2-yl-2-cyanobenzenesulfonamide?
The IUPAC name of 4-amino-N-butan-2-yl-2-cyanobenzenesulfonamide (CID 43255660) is 4-amino-N-butan-2-yl-2-cyanobenzenesulfonamide.
What is the SMILES notation for 4-amino-N-butan-2-yl-2-cyanobenzenesulfonamide?
The canonical SMILES for 4-amino-N-butan-2-yl-2-cyanobenzenesulfonamide is CCC(C)NS(=O)(=O)c1ccc(N)cc1C#N.
What is the InChIKey of 4-amino-N-butan-2-yl-2-cyanobenzenesulfonamide?
The InChIKey is KMKDWWZIICAKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-3-8(2)14-17(15,16)11-5-4-10(13)6-9(11)7-12/h4-6,8,14H,3,13H2,1-2H3.
What are the key properties of 4-amino-N-butan-2-yl-2-cyanobenzenesulfonamide?
4-amino-N-butan-2-yl-2-cyanobenzenesulfonamide has a molecular weight of 253.33 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-butan-2-yl-2-cyanobenzenesulfonamide is sourced from PubChem (CID 43255660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).