3-cyano-N-[1-(4-ethylphenyl)ethyl]propane-1-sulfonamide

C14H20N2O2S — CID 56787518

IUPAC3-cyano-N-[1-(4-ethylphenyl)ethyl]propane-1-sulfonamide
SMILESCCc1ccc(C(C)NS(=O)(=O)CCCC#N)cc1
InChIInChI=1S/C14H20N2O2S/c1-3-13-6-8-14(9-7-13)12(2)16-19(17,18)11-5-4-10-15/h6-9,12,16H,3-5,11H2,1-2H3
InChIKeyBKZSRBIRYOZNEB-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.53
Rot. Bonds7

About 3-cyano-N-[1-(4-ethylphenyl)ethyl]propane-1-sulfonamide

3-cyano-N-[1-(4-ethylphenyl)ethyl]propane-1-sulfonamide (PubChem CID 56787518) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 3-cyano-N-[1-(4-ethylphenyl)ethyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-cyano-N-[1-(4-ethylphenyl)ethyl]propane-1-sulfonamide
PubChem CID56787518
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name3-cyano-N-[1-(4-ethylphenyl)ethyl]propane-1-sulfonamide
SMILESCCc1ccc(C(C)NS(=O)(=O)CCCC#N)cc1
InChIInChI=1S/C14H20N2O2S/c1-3-13-6-8-14(9-7-13)12(2)16-19(17,18)11-5-4-10-15/h6-9,12,16H,3-5,11H2,1-2H3
InChIKeyBKZSRBIRYOZNEB-UHFFFAOYSA-N
XLogP2.53
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-(4-ethylphenyl)ethyl]-2-methoxyethanesulfonamide
CID 95733792
N-[(1S)-1-(4-propylphenyl)ethyl]butane-1-sulfonamide
CID 26001989
N-[(1S)-1-(4-ethylphenyl)ethyl]-1-(4-fluorophenyl)methanesulfonamide
CID 94616414
3-phenyl-N-(1-phenylethyl)propane-1-sulfonamide
CID 110755445
1-(2,6-dichlorophenyl)-N-[1-(4-ethylphenyl)ethyl]methanesulfonamide
CID 133161036
1-cyclohexyl-N-[(1S)-1-(4-ethylphenyl)ethyl]methanesulfonamide
CID 95733790
N-[(1S)-1-(4-fluorophenyl)ethyl]propane-1-sulfonamide
CID 81349430
benzyl 3-[[(1R)-1-(4-ethylphenyl)ethyl]sulfamoyl]propanoate
CID 97059231
N-[(1S)-1-(4-bromophenyl)ethyl]-1-cyanomethanesulfonamide
CID 106833750
4-(ethylamino)-N-[1-(4-methylphenyl)ethyl]butane-1-sulfonamide
CID 106011733
N-[1-(4-ethylphenyl)ethyl]-1-(2-fluorophenyl)methanesulfonamide
CID 127508935
2-cyano-N-[(1R)-1-(4-ethylphenyl)ethyl]acetamide
CID 831599

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[1-(4-ethylphenyl)ethyl]propane-1-sulfonamide?
The IUPAC name of 3-cyano-N-[1-(4-ethylphenyl)ethyl]propane-1-sulfonamide (CID 56787518) is 3-cyano-N-[1-(4-ethylphenyl)ethyl]propane-1-sulfonamide.
What is the SMILES notation for 3-cyano-N-[1-(4-ethylphenyl)ethyl]propane-1-sulfonamide?
The canonical SMILES for 3-cyano-N-[1-(4-ethylphenyl)ethyl]propane-1-sulfonamide is CCc1ccc(C(C)NS(=O)(=O)CCCC#N)cc1.
What is the InChIKey of 3-cyano-N-[1-(4-ethylphenyl)ethyl]propane-1-sulfonamide?
The InChIKey is BKZSRBIRYOZNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-3-13-6-8-14(9-7-13)12(2)16-19(17,18)11-5-4-10-15/h6-9,12,16H,3-5,11H2,1-2H3.
What are the key properties of 3-cyano-N-[1-(4-ethylphenyl)ethyl]propane-1-sulfonamide?
3-cyano-N-[1-(4-ethylphenyl)ethyl]propane-1-sulfonamide has a molecular weight of 280.39 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[1-(4-ethylphenyl)ethyl]propane-1-sulfonamide is sourced from PubChem (CID 56787518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).