4-cyano-N-ethyl-N-phenylbutane-1-sulfonamide

C13H18N2O2S — CID 28704824

IUPAC4-cyano-N-ethyl-N-phenylbutane-1-sulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)CCCCC#N
InChIInChI=1S/C13H18N2O2S/c1-2-15(13-9-5-3-6-10-13)18(16,17)12-8-4-7-11-14/h3,5-6,9-10H,2,4,7-8,12H2,1H3
InChIKeyHZFDQYWGEJWWOM-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.54
Rot. Bonds7

About 4-cyano-N-ethyl-N-phenylbutane-1-sulfonamide

4-cyano-N-ethyl-N-phenylbutane-1-sulfonamide (PubChem CID 28704824) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 4-cyano-N-ethyl-N-phenylbutane-1-sulfonamide.

Molecular Properties

Compound Name4-cyano-N-ethyl-N-phenylbutane-1-sulfonamide
PubChem CID28704824
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name4-cyano-N-ethyl-N-phenylbutane-1-sulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)CCCCC#N
InChIInChI=1S/C13H18N2O2S/c1-2-15(13-9-5-3-6-10-13)18(16,17)12-8-4-7-11-14/h3,5-6,9-10H,2,4,7-8,12H2,1H3
InChIKeyHZFDQYWGEJWWOM-UHFFFAOYSA-N
XLogP2.54
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Thiomorpholine, 4-phenyl-, 1,1-dioxide
CID 87241
N-Phenyltaurine
CID 446854
N-methyl-N-phenylmethanesulfonamide
CID 733944
2-(4-Aminophenyl)-1lambda6,2-thiazolidine-1,1-dione
CID 11816685
3-Anilinopropanesulphonic acid
CID 3018384
1-(Ethylsulfonyl)-4-phenylpiperazine
CID 230726
1-(2-Fluorophenyl)-4-(propylsulfonyl)piperazine
CID 2947309
Methanesulfonamide, N-[4-(ethylamino)phenyl]-
CID 20277952
4'-(Diethylamino)-methanesulfonanilide
CID 853647
Sulfonate, 4
CID 91896181
[Butyl(phenyl)sulfamoyl]dimethylamine
CID 3778134
1-Butanesulfonic acid, 4-[(4-aminophenyl)butylamino]-
CID 118765

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-ethyl-N-phenylbutane-1-sulfonamide?
The IUPAC name of 4-cyano-N-ethyl-N-phenylbutane-1-sulfonamide (CID 28704824) is 4-cyano-N-ethyl-N-phenylbutane-1-sulfonamide.
What is the SMILES notation for 4-cyano-N-ethyl-N-phenylbutane-1-sulfonamide?
The canonical SMILES for 4-cyano-N-ethyl-N-phenylbutane-1-sulfonamide is CCN(c1ccccc1)S(=O)(=O)CCCCC#N.
What is the InChIKey of 4-cyano-N-ethyl-N-phenylbutane-1-sulfonamide?
The InChIKey is HZFDQYWGEJWWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-2-15(13-9-5-3-6-10-13)18(16,17)12-8-4-7-11-14/h3,5-6,9-10H,2,4,7-8,12H2,1H3.
What are the key properties of 4-cyano-N-ethyl-N-phenylbutane-1-sulfonamide?
4-cyano-N-ethyl-N-phenylbutane-1-sulfonamide has a molecular weight of 266.37 g/mol, XLogP of 2.54, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-ethyl-N-phenylbutane-1-sulfonamide is sourced from PubChem (CID 28704824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).