[(E)-[(2,6-dichlorophenyl)-(4-methylphenyl)sulfonylmethylidene]amino] N-(4-methylphenyl)sulfonylcarbamate

C22H18Cl2N2O6S2 — CID 19742783

IUPAC[(E)-[(2,6-dichlorophenyl)-(4-methylphenyl)sulfonylmethylidene]amino] N-(4-methylphenyl)sulfonylcarbamate
SMILESCc1ccc(S(=O)(=O)NC(=O)O/N=C(\c2c(Cl)cccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H18Cl2N2O6S2/c1-14-6-10-16(11-7-14)33(28,29)21(20-18(23)4-3-5-19(20)24)25-32-22(27)26-34(30,31)17-12-8-15(2)9-13-17/h3-13H,1-2H3,(H,26,27)/b25-21+
InChIKeyUZFWQVOFDKOXAI-NJNXFGOHSA-N
MW541.43 g/mol
LogP4.86
Rot. Bonds5

About [(E)-[(2,6-dichlorophenyl)-(4-methylphenyl)sulfonylmethylidene]amino] N-(4-methylphenyl)sulfonylcarbamate

[(E)-[(2,6-dichlorophenyl)-(4-methylphenyl)sulfonylmethylidene]amino] N-(4-methylphenyl)sulfonylcarbamate (PubChem CID 19742783) has the molecular formula C22H18Cl2N2O6S2 and a molecular weight of 541.43 g/mol. Its IUPAC name is [(E)-[(2,6-dichlorophenyl)-(4-methylphenyl)sulfonylmethylidene]amino] N-(4-methylphenyl)sulfonylcarbamate.

Molecular Properties

Compound Name[(E)-[(2,6-dichlorophenyl)-(4-methylphenyl)sulfonylmethylidene]amino] N-(4-methylphenyl)sulfonylcarbamate
PubChem CID19742783
Molecular FormulaC22H18Cl2N2O6S2
Molecular Weight541.43 g/mol
Exact Mass540.00
IUPAC Name[(E)-[(2,6-dichlorophenyl)-(4-methylphenyl)sulfonylmethylidene]amino] N-(4-methylphenyl)sulfonylcarbamate
SMILESCc1ccc(S(=O)(=O)NC(=O)O/N=C(\c2c(Cl)cccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H18Cl2N2O6S2/c1-14-6-10-16(11-7-14)33(28,29)21(20-18(23)4-3-5-19(20)24)25-32-22(27)26-34(30,31)17-12-8-15(2)9-13-17/h3-13H,1-2H3,(H,26,27)/b25-21+
InChIKeyUZFWQVOFDKOXAI-NJNXFGOHSA-N
XLogP4.86
TPSA118.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.43
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(NE)-N-[(2,6-dichlorophenyl)-(4-methylphenyl)sulfonylmethylidene]hydroxylamine
CID 19861966
(2,3-dichlorophenyl) N-(4-methylphenyl)sulfonylcarbamate
CID 165353514
(4-methylphenyl)sulfonylurea;urea
CID 160676948
sulfamoyl N-(4-methylphenyl)sulfonylcarbamate
CID 10017321
[[(2,6-dichlorophenyl)-methylsulfonylmethylidene]amino] ethyl carbonate
CID 88653291
2-[(2,3-dichlorophenyl)hydrazinylidene]-N,N'-bis-(4-methylphenyl)sulfonylpropanediamide
CID 4873326
methyl 3-chloro-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 169373285
N-(4-methylphenyl)sulfonylcyclopropanecarboxamide
CID 46179849
N-(2-chloro-6-methylphenyl)-4-methylbenzenesulfonamide
CID 19256835
2-(125I)iodo-6-methyl-N-(4-methylphenyl)sulfonyl(125I)benzamide
CID 146170024
1-(2-chlorophenyl)-3-(4-methylphenyl)sulfonylthiourea
CID 139645074
N-(benzenesulfonyl)-N'-(4-methylphenyl)sulfonylpropanediamide
CID 135051885

Frequently Asked Questions

What is the IUPAC name of [(E)-[(2,6-dichlorophenyl)-(4-methylphenyl)sulfonylmethylidene]amino] N-(4-methylphenyl)sulfonylcarbamate?
The IUPAC name of [(E)-[(2,6-dichlorophenyl)-(4-methylphenyl)sulfonylmethylidene]amino] N-(4-methylphenyl)sulfonylcarbamate (CID 19742783) is [(E)-[(2,6-dichlorophenyl)-(4-methylphenyl)sulfonylmethylidene]amino] N-(4-methylphenyl)sulfonylcarbamate.
What is the SMILES notation for [(E)-[(2,6-dichlorophenyl)-(4-methylphenyl)sulfonylmethylidene]amino] N-(4-methylphenyl)sulfonylcarbamate?
The canonical SMILES for [(E)-[(2,6-dichlorophenyl)-(4-methylphenyl)sulfonylmethylidene]amino] N-(4-methylphenyl)sulfonylcarbamate is Cc1ccc(S(=O)(=O)NC(=O)O/N=C(\c2c(Cl)cccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(E)-[(2,6-dichlorophenyl)-(4-methylphenyl)sulfonylmethylidene]amino] N-(4-methylphenyl)sulfonylcarbamate?
The InChIKey is UZFWQVOFDKOXAI-NJNXFGOHSA-N. The full InChI is InChI=1S/C22H18Cl2N2O6S2/c1-14-6-10-16(11-7-14)33(28,29)21(20-18(23)4-3-5-19(20)24)25-32-22(27)26-34(30,31)17-12-8-15(2)9-13-17/h3-13H,1-2H3,(H,26,27)/b25-21+.
What are the key properties of [(E)-[(2,6-dichlorophenyl)-(4-methylphenyl)sulfonylmethylidene]amino] N-(4-methylphenyl)sulfonylcarbamate?
[(E)-[(2,6-dichlorophenyl)-(4-methylphenyl)sulfonylmethylidene]amino] N-(4-methylphenyl)sulfonylcarbamate has a molecular weight of 541.43 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(2,6-dichlorophenyl)-(4-methylphenyl)sulfonylmethylidene]amino] N-(4-methylphenyl)sulfonylcarbamate is sourced from PubChem (CID 19742783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).