2-(benzenesulfonyl)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide

C16H14N2O3S2 — CID 112779741

IUPAC2-(benzenesulfonyl)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
SMILESN#CCSc1ccccc1NC(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H14N2O3S2/c17-10-11-22-15-9-5-4-8-14(15)18-16(19)12-23(20,21)13-6-2-1-3-7-13/h1-9H,11-12H2,(H,18,19)
InChIKeyLBBVQPKRIFXVRV-UHFFFAOYSA-N
MW346.43 g/mol
LogP2.71
Rot. Bonds6

About 2-(benzenesulfonyl)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide

2-(benzenesulfonyl)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide (PubChem CID 112779741) has the molecular formula C16H14N2O3S2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(benzenesulfonyl)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
PubChem CID112779741
Molecular FormulaC16H14N2O3S2
Molecular Weight346.43 g/mol
Exact Mass346.04
IUPAC Name2-(benzenesulfonyl)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
SMILESN#CCSc1ccccc1NC(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H14N2O3S2/c17-10-11-22-15-9-5-4-8-14(15)18-16(19)12-23(20,21)13-6-2-1-3-7-13/h1-9H,11-12H2,(H,18,19)
InChIKeyLBBVQPKRIFXVRV-UHFFFAOYSA-N
XLogP2.71
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 9105247
N-[2-(cyanomethylsulfanyl)phenyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 7484459
N-[2-(cyanomethylsulfanyl)phenyl]-2-(2-phenylsulfanylanilino)acetamide
CID 42068568
N-(2-aminophenyl)-2-(benzenesulfonyl)acetamide
CID 43444147
2-(2-bromoanilino)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 42069221
N-[2-(cyanomethylsulfanyl)phenyl]-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
CID 9050056
2-(benzenesulfonyl)-N-(2-propan-2-ylphenyl)acetamide
CID 2992103
2-(benzenesulfonyl)-N-[2-(difluoromethoxy)phenyl]acetamide
CID 112779682
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-methyl-2-phenylpropanoate
CID 7984732
2-[benzyl(2-phenylethyl)amino]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 78822832
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 7704149
2-(2-chlorophenoxy)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 7816078

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide?
The IUPAC name of 2-(benzenesulfonyl)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide (CID 112779741) is 2-(benzenesulfonyl)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide.
What is the SMILES notation for 2-(benzenesulfonyl)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide?
The canonical SMILES for 2-(benzenesulfonyl)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide is N#CCSc1ccccc1NC(=O)CS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide?
The InChIKey is LBBVQPKRIFXVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S2/c17-10-11-22-15-9-5-4-8-14(15)18-16(19)12-23(20,21)13-6-2-1-3-7-13/h1-9H,11-12H2,(H,18,19).
What are the key properties of 2-(benzenesulfonyl)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide?
2-(benzenesulfonyl)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide has a molecular weight of 346.43 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide is sourced from PubChem (CID 112779741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).