N-[(E)-2-(benzenesulfonyl)-2-chloro-1-cyanoethenyl]acetamide

C11H9ClN2O3S — CID 134920774

IUPACN-[(E)-2-(benzenesulfonyl)-2-chloro-1-cyanoethenyl]acetamide
SMILESCC(=O)N/C(C#N)=C(/Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H9ClN2O3S/c1-8(15)14-10(7-13)11(12)18(16,17)9-5-3-2-4-6-9/h2-6H,1H3,(H,14,15)/b11-10-
InChIKeyBPQVWUNOSPXRIJ-KHPPLWFESA-N
MW284.72 g/mol
LogP1.53
Rot. Bonds3

About N-[(E)-2-(benzenesulfonyl)-2-chloro-1-cyanoethenyl]acetamide

N-[(E)-2-(benzenesulfonyl)-2-chloro-1-cyanoethenyl]acetamide (PubChem CID 134920774) has the molecular formula C11H9ClN2O3S and a molecular weight of 284.72 g/mol. Its IUPAC name is N-[(E)-2-(benzenesulfonyl)-2-chloro-1-cyanoethenyl]acetamide.

Molecular Properties

Compound NameN-[(E)-2-(benzenesulfonyl)-2-chloro-1-cyanoethenyl]acetamide
PubChem CID134920774
Molecular FormulaC11H9ClN2O3S
Molecular Weight284.72 g/mol
Exact Mass284.00
IUPAC NameN-[(E)-2-(benzenesulfonyl)-2-chloro-1-cyanoethenyl]acetamide
SMILESCC(=O)N/C(C#N)=C(/Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H9ClN2O3S/c1-8(15)14-10(7-13)11(12)18(16,17)9-5-3-2-4-6-9/h2-6H,1H3,(H,14,15)/b11-10-
InChIKeyBPQVWUNOSPXRIJ-KHPPLWFESA-N
XLogP1.53
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.72
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Chloro-4,6-dimethyl-3-(phenylsulfonyl)-2(1H)-pyridinone
CID 3249236
N-[1-(benzenesulfonyl)-2,2-dichloroethenyl]acetamide
CID 841949
N-(1,1-dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)acetamide
CID 10493246
[(E)-1-(benzenesulfonyl)-1-cyanoprop-1-en-2-yl]urea
CID 13413406
[(E)-1-(benzenesulfonyl)-1-cyanoprop-1-en-2-yl]cyanamide
CID 13413423
N-[4-(benzenesulfinyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]acetamide
CID 10732912
N-[4-(benzenesulfonyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]acetamide
CID 10781630
N-[2-(benzenesulfonyl)-1-cyanoethenyl]acetamide
CID 54182242
N-[(E)-2-(benzenesulfonyl)-1-cyanoethenyl]acetamide
CID 68147176
N-[2-(benzenesulfonyl)-2-cyanoethenyl]acetamide
CID 68147177
N-[2-(benzenesulfonyl)-1-cyanoethenyl]propanamide
CID 68148192
N-[2-(benzenesulfonyl)-1-cyanoethenyl]butanamide
CID 68149054

Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-(benzenesulfonyl)-2-chloro-1-cyanoethenyl]acetamide?
The IUPAC name of N-[(E)-2-(benzenesulfonyl)-2-chloro-1-cyanoethenyl]acetamide (CID 134920774) is N-[(E)-2-(benzenesulfonyl)-2-chloro-1-cyanoethenyl]acetamide.
What is the SMILES notation for N-[(E)-2-(benzenesulfonyl)-2-chloro-1-cyanoethenyl]acetamide?
The canonical SMILES for N-[(E)-2-(benzenesulfonyl)-2-chloro-1-cyanoethenyl]acetamide is CC(=O)N/C(C#N)=C(/Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[(E)-2-(benzenesulfonyl)-2-chloro-1-cyanoethenyl]acetamide?
The InChIKey is BPQVWUNOSPXRIJ-KHPPLWFESA-N. The full InChI is InChI=1S/C11H9ClN2O3S/c1-8(15)14-10(7-13)11(12)18(16,17)9-5-3-2-4-6-9/h2-6H,1H3,(H,14,15)/b11-10-.
What are the key properties of N-[(E)-2-(benzenesulfonyl)-2-chloro-1-cyanoethenyl]acetamide?
N-[(E)-2-(benzenesulfonyl)-2-chloro-1-cyanoethenyl]acetamide has a molecular weight of 284.72 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-(benzenesulfonyl)-2-chloro-1-cyanoethenyl]acetamide is sourced from PubChem (CID 134920774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).