[4-[N-(2-cyano-2-thiophen-2-ylsulfonylethenyl)-S-methylsulfonimidoyl]phenyl] 4-chlorobenzoate

C21H15ClN2O5S3 — CID 5192196

IUPAC[4-[N-(2-cyano-2-thiophen-2-ylsulfonylethenyl)-S-methylsulfonimidoyl]phenyl] 4-chlorobenzoate
SMILESCS(=O)(=NC=C(C#N)S(=O)(=O)c1cccs1)c1ccc(OC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H15ClN2O5S3/c1-31(26,24-14-19(13-23)32(27,28)20-3-2-12-30-20)18-10-8-17(9-11-18)29-21(25)15-4-6-16(22)7-5-15/h2-12,14H,1H3
InChIKeyMNFPTEYLXRSVQF-UHFFFAOYSA-N
MW507.01 g/mol
LogP4.92
Rot. Bonds6

About [4-[N-(2-cyano-2-thiophen-2-ylsulfonylethenyl)-S-methylsulfonimidoyl]phenyl] 4-chlorobenzoate

[4-[N-(2-cyano-2-thiophen-2-ylsulfonylethenyl)-S-methylsulfonimidoyl]phenyl] 4-chlorobenzoate (PubChem CID 5192196) has the molecular formula C21H15ClN2O5S3 and a molecular weight of 507.01 g/mol. Its IUPAC name is [4-[N-(2-cyano-2-thiophen-2-ylsulfonylethenyl)-S-methylsulfonimidoyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-[N-(2-cyano-2-thiophen-2-ylsulfonylethenyl)-S-methylsulfonimidoyl]phenyl] 4-chlorobenzoate
PubChem CID5192196
Molecular FormulaC21H15ClN2O5S3
Molecular Weight507.01 g/mol
Exact Mass505.98
IUPAC Name[4-[N-(2-cyano-2-thiophen-2-ylsulfonylethenyl)-S-methylsulfonimidoyl]phenyl] 4-chlorobenzoate
SMILESCS(=O)(=NC=C(C#N)S(=O)(=O)c1cccs1)c1ccc(OC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H15ClN2O5S3/c1-31(26,24-14-19(13-23)32(27,28)20-3-2-12-30-20)18-10-8-17(9-11-18)29-21(25)15-4-6-16(22)7-5-15/h2-12,14H,1H3
InChIKeyMNFPTEYLXRSVQF-UHFFFAOYSA-N
XLogP4.92
TPSA113.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.01
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 3806246
(E)-2-(4-chlorobenzoyl)-3-[(methyl-oxo-thiophen-3-yl-λ6-sulfanylidene)amino]prop-2-enenitrile
CID 42555026
methyl 4-[2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]benzoate
CID 2793048
methyl 4-(4-chlorobenzoyl)oxybenzoate
CID 4943503
(4-chlorophenyl) 4-methoxybenzoate
CID 532395
(4-acetamidophenyl) 4-chlorobenzoate
CID 586902
(E)-3-[[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-(furan-2-carbonyl)prop-2-enenitrile
CID 42554977
[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 4-cyanobenzoate
CID 26203204
[4-(4-propan-2-yloxyphenyl)sulfonylphenyl] 4-chlorobenzoate
CID 139644161
[4-[(benzenesulfonylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 4606656
3-amino-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
CID 736725
methane;(4-methylphenyl) 4-chlorobenzoate
CID 158517384

Frequently Asked Questions

What is the IUPAC name of [4-[N-(2-cyano-2-thiophen-2-ylsulfonylethenyl)-S-methylsulfonimidoyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [4-[N-(2-cyano-2-thiophen-2-ylsulfonylethenyl)-S-methylsulfonimidoyl]phenyl] 4-chlorobenzoate (CID 5192196) is [4-[N-(2-cyano-2-thiophen-2-ylsulfonylethenyl)-S-methylsulfonimidoyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [4-[N-(2-cyano-2-thiophen-2-ylsulfonylethenyl)-S-methylsulfonimidoyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [4-[N-(2-cyano-2-thiophen-2-ylsulfonylethenyl)-S-methylsulfonimidoyl]phenyl] 4-chlorobenzoate is CS(=O)(=NC=C(C#N)S(=O)(=O)c1cccs1)c1ccc(OC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [4-[N-(2-cyano-2-thiophen-2-ylsulfonylethenyl)-S-methylsulfonimidoyl]phenyl] 4-chlorobenzoate?
The InChIKey is MNFPTEYLXRSVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O5S3/c1-31(26,24-14-19(13-23)32(27,28)20-3-2-12-30-20)18-10-8-17(9-11-18)29-21(25)15-4-6-16(22)7-5-15/h2-12,14H,1H3.
What are the key properties of [4-[N-(2-cyano-2-thiophen-2-ylsulfonylethenyl)-S-methylsulfonimidoyl]phenyl] 4-chlorobenzoate?
[4-[N-(2-cyano-2-thiophen-2-ylsulfonylethenyl)-S-methylsulfonimidoyl]phenyl] 4-chlorobenzoate has a molecular weight of 507.01 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[N-(2-cyano-2-thiophen-2-ylsulfonylethenyl)-S-methylsulfonimidoyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 5192196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).