(Z)-1-cyano-N-(2,4-dimethylphenyl)-2-(2,3,5-trichlorophenyl)ethenesulfonamide

C17H13Cl3N2O2S — CID 68946526

IUPAC(Z)-1-cyano-N-(2,4-dimethylphenyl)-2-(2,3,5-trichlorophenyl)ethenesulfonamide
SMILESCc1ccc(NS(=O)(=O)/C(C#N)=C\c2cc(Cl)cc(Cl)c2Cl)c(C)c1
InChIInChI=1S/C17H13Cl3N2O2S/c1-10-3-4-16(11(2)5-10)22-25(23,24)14(9-21)7-12-6-13(18)8-15(19)17(12)20/h3-8,22H,1-2H3/b14-7-
InChIKeyJOTUYWUWCJAELW-AUWJEWJLSA-N
MW415.73 g/mol
LogP5.57
Rot. Bonds4

About (Z)-1-cyano-N-(2,4-dimethylphenyl)-2-(2,3,5-trichlorophenyl)ethenesulfonamide

(Z)-1-cyano-N-(2,4-dimethylphenyl)-2-(2,3,5-trichlorophenyl)ethenesulfonamide (PubChem CID 68946526) has the molecular formula C17H13Cl3N2O2S and a molecular weight of 415.73 g/mol. Its IUPAC name is (Z)-1-cyano-N-(2,4-dimethylphenyl)-2-(2,3,5-trichlorophenyl)ethenesulfonamide.

Molecular Properties

Compound Name(Z)-1-cyano-N-(2,4-dimethylphenyl)-2-(2,3,5-trichlorophenyl)ethenesulfonamide
PubChem CID68946526
Molecular FormulaC17H13Cl3N2O2S
Molecular Weight415.73 g/mol
Exact Mass413.98
IUPAC Name(Z)-1-cyano-N-(2,4-dimethylphenyl)-2-(2,3,5-trichlorophenyl)ethenesulfonamide
SMILESCc1ccc(NS(=O)(=O)/C(C#N)=C\c2cc(Cl)cc(Cl)c2Cl)c(C)c1
InChIInChI=1S/C17H13Cl3N2O2S/c1-10-3-4-16(11(2)5-10)22-25(23,24)14(9-21)7-12-6-13(18)8-15(19)17(12)20/h3-8,22H,1-2H3/b14-7-
InChIKeyJOTUYWUWCJAELW-AUWJEWJLSA-N
XLogP5.57
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.73
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-cyano-2-(3,4-dichlorophenyl)-N-(2,4-dimethylphenyl)ethenesulfonamide
CID 25052658
(E)-1-cyano-N-(2,4-dimethylphenyl)-2-(2-methoxyphenyl)ethenesulfonamide
CID 25052640
1-cyano-2-[4-(dimethylamino)phenyl]-N-(2,4-dimethylphenyl)ethenesulfonamide
CID 68941596
(Z)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,5-dimethylphenyl)prop-2-enenitrile
CID 68949603
2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,5-dimethylphenyl)prop-2-enenitrile
CID 68949604
(E)-2-cyano-3-(3,5-dichloro-2-prop-2-enoxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126049780
3,4-dichloro-5-[(2,4-dimethylphenyl)sulfamoyl]benzoic acid
CID 78843133
(E)-2-cyano-3-(2,3,5-trichlorophenyl)prop-2-enoic acid
CID 67417367
(Z)-2-cyano-3-(3,5-dichloro-2-hydroxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide
CID 2275944
(Z)-3-(4-chlorophenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 2359124
(E)-2-(3-chloro-4-fluorophenyl)-1-cyano-N-(4-fluorophenyl)ethenesulfonamide
CID 25052637
(Z)-3-(3-chloro-4-hydroxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 2270893

Frequently Asked Questions

What is the IUPAC name of (Z)-1-cyano-N-(2,4-dimethylphenyl)-2-(2,3,5-trichlorophenyl)ethenesulfonamide?
The IUPAC name of (Z)-1-cyano-N-(2,4-dimethylphenyl)-2-(2,3,5-trichlorophenyl)ethenesulfonamide (CID 68946526) is (Z)-1-cyano-N-(2,4-dimethylphenyl)-2-(2,3,5-trichlorophenyl)ethenesulfonamide.
What is the SMILES notation for (Z)-1-cyano-N-(2,4-dimethylphenyl)-2-(2,3,5-trichlorophenyl)ethenesulfonamide?
The canonical SMILES for (Z)-1-cyano-N-(2,4-dimethylphenyl)-2-(2,3,5-trichlorophenyl)ethenesulfonamide is Cc1ccc(NS(=O)(=O)/C(C#N)=C\c2cc(Cl)cc(Cl)c2Cl)c(C)c1.
What is the InChIKey of (Z)-1-cyano-N-(2,4-dimethylphenyl)-2-(2,3,5-trichlorophenyl)ethenesulfonamide?
The InChIKey is JOTUYWUWCJAELW-AUWJEWJLSA-N. The full InChI is InChI=1S/C17H13Cl3N2O2S/c1-10-3-4-16(11(2)5-10)22-25(23,24)14(9-21)7-12-6-13(18)8-15(19)17(12)20/h3-8,22H,1-2H3/b14-7-.
What are the key properties of (Z)-1-cyano-N-(2,4-dimethylphenyl)-2-(2,3,5-trichlorophenyl)ethenesulfonamide?
(Z)-1-cyano-N-(2,4-dimethylphenyl)-2-(2,3,5-trichlorophenyl)ethenesulfonamide has a molecular weight of 415.73 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-cyano-N-(2,4-dimethylphenyl)-2-(2,3,5-trichlorophenyl)ethenesulfonamide is sourced from PubChem (CID 68946526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).