2-[[4-(cyanomethyl)phenyl]sulfonylamino]-N-ethylacetamide

C12H15N3O3S — CID 79184919

IUPAC2-[[4-(cyanomethyl)phenyl]sulfonylamino]-N-ethylacetamide
SMILESCCNC(=O)CNS(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C12H15N3O3S/c1-2-14-12(16)9-15-19(17,18)11-5-3-10(4-6-11)7-8-13/h3-6,15H,2,7,9H2,1H3,(H,14,16)
InChIKeyOADNIYBJECMJBS-UHFFFAOYSA-N
MW281.34 g/mol
LogP0.17
Rot. Bonds6

About 2-[[4-(cyanomethyl)phenyl]sulfonylamino]-N-ethylacetamide

2-[[4-(cyanomethyl)phenyl]sulfonylamino]-N-ethylacetamide (PubChem CID 79184919) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 2-[[4-(cyanomethyl)phenyl]sulfonylamino]-N-ethylacetamide.

Molecular Properties

Compound Name2-[[4-(cyanomethyl)phenyl]sulfonylamino]-N-ethylacetamide
PubChem CID79184919
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name2-[[4-(cyanomethyl)phenyl]sulfonylamino]-N-ethylacetamide
SMILESCCNC(=O)CNS(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C12H15N3O3S/c1-2-14-12(16)9-15-19(17,18)11-5-3-10(4-6-11)7-8-13/h3-6,15H,2,7,9H2,1H3,(H,14,16)
InChIKeyOADNIYBJECMJBS-UHFFFAOYSA-N
XLogP0.17
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-butyl-4-(cyanomethyl)benzenesulfonamide
CID 79186452
3-[[4-(cyanomethyl)phenyl]sulfonylamino]propanoic acid
CID 79185253
ethyl 3-[[4-(cyanomethyl)phenyl]sulfonylamino]propanoate
CID 79196212
N-(2-amino-2-ethylbutyl)-4-(cyanomethyl)benzenesulfonamide
CID 75430809
4-(cyanomethyl)-N-hexylbenzenesulfonamide
CID 79195889
N-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]acetamide
CID 55365065
N-(2-amino-2-methylpropyl)-4-(cyanomethyl)benzenesulfonamide
CID 113282753
4-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylbutanoic acid
CID 80540330
2-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylpentanoic acid
CID 79186574
4-(cyanomethyl)-N-(2-iodoethyl)benzenesulfonamide
CID 106442148
2-[4-(cyanomethyl)phenoxy]-N-ethylacetamide
CID 24702557
4-(cyanomethyl)-N-(2,3-dimethylbutyl)benzenesulfonamide
CID 79195635

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(cyanomethyl)phenyl]sulfonylamino]-N-ethylacetamide?
The IUPAC name of 2-[[4-(cyanomethyl)phenyl]sulfonylamino]-N-ethylacetamide (CID 79184919) is 2-[[4-(cyanomethyl)phenyl]sulfonylamino]-N-ethylacetamide.
What is the SMILES notation for 2-[[4-(cyanomethyl)phenyl]sulfonylamino]-N-ethylacetamide?
The canonical SMILES for 2-[[4-(cyanomethyl)phenyl]sulfonylamino]-N-ethylacetamide is CCNC(=O)CNS(=O)(=O)c1ccc(CC#N)cc1.
What is the InChIKey of 2-[[4-(cyanomethyl)phenyl]sulfonylamino]-N-ethylacetamide?
The InChIKey is OADNIYBJECMJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-2-14-12(16)9-15-19(17,18)11-5-3-10(4-6-11)7-8-13/h3-6,15H,2,7,9H2,1H3,(H,14,16).
What are the key properties of 2-[[4-(cyanomethyl)phenyl]sulfonylamino]-N-ethylacetamide?
2-[[4-(cyanomethyl)phenyl]sulfonylamino]-N-ethylacetamide has a molecular weight of 281.34 g/mol, XLogP of 0.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(cyanomethyl)phenyl]sulfonylamino]-N-ethylacetamide is sourced from PubChem (CID 79184919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).