1-cyano-N-(4-methoxyphenyl)-2-methylsulfanylethenesulfonamide

C11H12N2O3S2 — CID 68947212

IUPAC1-cyano-N-(4-methoxyphenyl)-2-methylsulfanylethenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)C(C#N)=CSC)cc1
InChIInChI=1S/C11H12N2O3S2/c1-16-10-5-3-9(4-6-10)13-18(14,15)11(7-12)8-17-2/h3-6,8,13H,1-2H3
InChIKeyHGRAFQYFCSZDFK-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.16
Rot. Bonds5

About 1-cyano-N-(4-methoxyphenyl)-2-methylsulfanylethenesulfonamide

1-cyano-N-(4-methoxyphenyl)-2-methylsulfanylethenesulfonamide (PubChem CID 68947212) has the molecular formula C11H12N2O3S2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 1-cyano-N-(4-methoxyphenyl)-2-methylsulfanylethenesulfonamide.

Molecular Properties

Compound Name1-cyano-N-(4-methoxyphenyl)-2-methylsulfanylethenesulfonamide
PubChem CID68947212
Molecular FormulaC11H12N2O3S2
Molecular Weight284.36 g/mol
Exact Mass284.03
IUPAC Name1-cyano-N-(4-methoxyphenyl)-2-methylsulfanylethenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)C(C#N)=CSC)cc1
InChIInChI=1S/C11H12N2O3S2/c1-16-10-5-3-9(4-6-10)13-18(14,15)11(7-12)8-17-2/h3-6,8,13H,1-2H3
InChIKeyHGRAFQYFCSZDFK-UHFFFAOYSA-N
XLogP2.16
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-cyano-2-(2,6-dimethoxyphenyl)-N-(4-methoxyphenyl)ethenesulfonamide
CID 68941943
(Z)-1-cyano-2-(3,5-dimethoxyphenyl)-N-(4-methoxyphenyl)ethenesulfonamide
CID 68942999
2-(4-bromophenyl)-1-cyano-N-(4-methoxyphenyl)ethenesulfonamide
CID 68944818
(E)-2-(4-bromophenyl)-1-cyano-N-(4-methoxyphenyl)ethenesulfonamide
CID 25052714
1-cyano-2-(2,5-dimethoxyphenyl)-N-(4-methoxyphenyl)ethenesulfonamide
CID 68946474
1-cyano-2-(3,4-dichlorophenyl)-N-(4-methoxyphenyl)ethenesulfonamide
CID 68940089
1-[(Z)-2-cyano-2-[4-(sulfamoylamino)phenyl]ethenyl]-4-methoxybenzene
CID 23508390
sodium (E)-2-cyano-3-(4-methoxyanilino)-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate
CID 11522314
(E)-N-(4-methoxyphenyl)prop-1-ene-1-sulfonamide
CID 70401574
2-[(4-methoxyphenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile
CID 68943321
1,1,2,2,2-pentafluoro-N-(4-methoxyphenyl)ethanesulfonamide
CID 129295019
3-(4-butylanilino)-2-(4-methoxyphenyl)sulfonylprop-2-enenitrile
CID 7711848

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-(4-methoxyphenyl)-2-methylsulfanylethenesulfonamide?
The IUPAC name of 1-cyano-N-(4-methoxyphenyl)-2-methylsulfanylethenesulfonamide (CID 68947212) is 1-cyano-N-(4-methoxyphenyl)-2-methylsulfanylethenesulfonamide.
What is the SMILES notation for 1-cyano-N-(4-methoxyphenyl)-2-methylsulfanylethenesulfonamide?
The canonical SMILES for 1-cyano-N-(4-methoxyphenyl)-2-methylsulfanylethenesulfonamide is COc1ccc(NS(=O)(=O)C(C#N)=CSC)cc1.
What is the InChIKey of 1-cyano-N-(4-methoxyphenyl)-2-methylsulfanylethenesulfonamide?
The InChIKey is HGRAFQYFCSZDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S2/c1-16-10-5-3-9(4-6-10)13-18(14,15)11(7-12)8-17-2/h3-6,8,13H,1-2H3.
What are the key properties of 1-cyano-N-(4-methoxyphenyl)-2-methylsulfanylethenesulfonamide?
1-cyano-N-(4-methoxyphenyl)-2-methylsulfanylethenesulfonamide has a molecular weight of 284.36 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-(4-methoxyphenyl)-2-methylsulfanylethenesulfonamide is sourced from PubChem (CID 68947212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).