3-acetyl-N-[(1S)-1-cyano-1-cyclopropylethyl]benzenesulfonamide

C14H16N2O3S — CID 8795583

IUPAC3-acetyl-N-[(1S)-1-cyano-1-cyclopropylethyl]benzenesulfonamide
SMILESCC(=O)c1cccc(S(=O)(=O)N[C@](C)(C#N)C2CC2)c1
InChIInChI=1S/C14H16N2O3S/c1-10(17)11-4-3-5-13(8-11)20(18,19)16-14(2,9-15)12-6-7-12/h3-5,8,12,16H,6-7H2,1-2H3/t14-/m1/s1
InChIKeyYGGHKLAOTTWBNM-CQSZACIVSA-N
MW292.36 g/mol
LogP1.86
Rot. Bonds5

About 3-acetyl-N-[(1S)-1-cyano-1-cyclopropylethyl]benzenesulfonamide

3-acetyl-N-[(1S)-1-cyano-1-cyclopropylethyl]benzenesulfonamide (PubChem CID 8795583) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-acetyl-N-[(1S)-1-cyano-1-cyclopropylethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-acetyl-N-[(1S)-1-cyano-1-cyclopropylethyl]benzenesulfonamide
PubChem CID8795583
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name3-acetyl-N-[(1S)-1-cyano-1-cyclopropylethyl]benzenesulfonamide
SMILESCC(=O)c1cccc(S(=O)(=O)N[C@](C)(C#N)C2CC2)c1
InChIInChI=1S/C14H16N2O3S/c1-10(17)11-4-3-5-13(8-11)20(18,19)16-14(2,9-15)12-6-7-12/h3-5,8,12,16H,6-7H2,1-2H3/t14-/m1/s1
InChIKeyYGGHKLAOTTWBNM-CQSZACIVSA-N
XLogP1.86
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-acetyl-N-[(2S)-2-cyano-3-methylbutan-2-yl]benzenesulfonamide
CID 8778291
3-acetyl-N-(3-ethylpentan-3-yl)benzenesulfonamide
CID 65042547
3-acetyl-N-[2-(4-bromophenyl)propan-2-yl]benzenesulfonamide
CID 39703790
methyl (2S)-2-[(3-acetylphenyl)sulfonylamino]-2-methylbutanoate
CID 94815589
3-acetyl-N-(1-amino-2,3-dimethylbutan-2-yl)benzenesulfonamide
CID 115310619
3-acetyl-N-(2,2-dimethylcyclopropyl)benzenesulfonamide
CID 61234303
3-acetyl-N-(3,3-dimethyl-2-oxobutyl)benzenesulfonamide
CID 64994049
3-(tert-butylsulfamoyl)-N-cyclopentylbenzamide
CID 9214321
3-acetyl-N-(3,4-dimethylcyclohexyl)benzenesulfonamide
CID 64741564
3-acetyl-N-[(1-cyclopropylcyclopropyl)methyl]benzenesulfonamide
CID 103838022
3-acetyl-N-(2,3,3-trimethylbutyl)benzenesulfonamide
CID 78966562
3-acetyl-N-(2,3-dimethylcyclohexyl)benzenesulfonamide
CID 43081984

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-[(1S)-1-cyano-1-cyclopropylethyl]benzenesulfonamide?
The IUPAC name of 3-acetyl-N-[(1S)-1-cyano-1-cyclopropylethyl]benzenesulfonamide (CID 8795583) is 3-acetyl-N-[(1S)-1-cyano-1-cyclopropylethyl]benzenesulfonamide.
What is the SMILES notation for 3-acetyl-N-[(1S)-1-cyano-1-cyclopropylethyl]benzenesulfonamide?
The canonical SMILES for 3-acetyl-N-[(1S)-1-cyano-1-cyclopropylethyl]benzenesulfonamide is CC(=O)c1cccc(S(=O)(=O)N[C@](C)(C#N)C2CC2)c1.
What is the InChIKey of 3-acetyl-N-[(1S)-1-cyano-1-cyclopropylethyl]benzenesulfonamide?
The InChIKey is YGGHKLAOTTWBNM-CQSZACIVSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-10(17)11-4-3-5-13(8-11)20(18,19)16-14(2,9-15)12-6-7-12/h3-5,8,12,16H,6-7H2,1-2H3/t14-/m1/s1.
What are the key properties of 3-acetyl-N-[(1S)-1-cyano-1-cyclopropylethyl]benzenesulfonamide?
3-acetyl-N-[(1S)-1-cyano-1-cyclopropylethyl]benzenesulfonamide has a molecular weight of 292.36 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-[(1S)-1-cyano-1-cyclopropylethyl]benzenesulfonamide is sourced from PubChem (CID 8795583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).