2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-1-(4-chlorophenyl)ethylideneamino]benzamide

C29H26ClN3O4S — CID 43879006

IUPAC2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-1-(4-chlorophenyl)ethylideneamino]benzamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)N/N=C(\C)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H26ClN3O4S/c1-21(23-12-14-24(30)15-13-23)31-32-29(34)27-10-6-7-11-28(27)33(20-22-8-4-3-5-9-22)38(35,36)26-18-16-25(37-2)17-19-26/h3-19H,20H2,1-2H3,(H,32,34)/b31-21+
InChIKeyQVJLCXOZQPLDIN-NJZRLIGZSA-N
MW548.06 g/mol
LogP5.90
Rot. Bonds9

About 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-1-(4-chlorophenyl)ethylideneamino]benzamide

2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-1-(4-chlorophenyl)ethylideneamino]benzamide (PubChem CID 43879006) has the molecular formula C29H26ClN3O4S and a molecular weight of 548.06 g/mol. Its IUPAC name is 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-1-(4-chlorophenyl)ethylideneamino]benzamide.

Molecular Properties

Compound Name2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-1-(4-chlorophenyl)ethylideneamino]benzamide
PubChem CID43879006
Molecular FormulaC29H26ClN3O4S
Molecular Weight548.06 g/mol
Exact Mass547.13
IUPAC Name2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-1-(4-chlorophenyl)ethylideneamino]benzamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)N/N=C(\C)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H26ClN3O4S/c1-21(23-12-14-24(30)15-13-23)31-32-29(34)27-10-6-7-11-28(27)33(20-22-8-4-3-5-9-22)38(35,36)26-18-16-25(37-2)17-19-26/h3-19H,20H2,1-2H3,(H,32,34)/b31-21+
InChIKeyQVJLCXOZQPLDIN-NJZRLIGZSA-N
XLogP5.90
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.06
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-(3-chlorophenyl)methylideneamino]benzamide
CID 43878970
2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide
CID 126117459
2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoate
CID 6968685
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-propylbenzamide
CID 2194165
2-[benzenesulfonyl(benzyl)amino]-N-[(E)-1-(3-iodophenyl)ethylideneamino]benzamide
CID 43878893
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 43878959
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide
CID 99939670
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-(1-phenylpropyl)benzamide
CID 43876399
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[1-(4-methoxyphenyl)propyl]benzamide
CID 43876590
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(4-chlorophenyl)methylideneamino]benzamide
CID 3518058
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[1-(4-methoxyphenyl)-3-methylbutyl]benzamide
CID 46764222
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(1S)-3-methyl-1-phenylbutyl]benzamide
CID 99644735

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-1-(4-chlorophenyl)ethylideneamino]benzamide?
The IUPAC name of 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-1-(4-chlorophenyl)ethylideneamino]benzamide (CID 43879006) is 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-1-(4-chlorophenyl)ethylideneamino]benzamide.
What is the SMILES notation for 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-1-(4-chlorophenyl)ethylideneamino]benzamide?
The canonical SMILES for 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-1-(4-chlorophenyl)ethylideneamino]benzamide is COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)N/N=C(\C)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-1-(4-chlorophenyl)ethylideneamino]benzamide?
The InChIKey is QVJLCXOZQPLDIN-NJZRLIGZSA-N. The full InChI is InChI=1S/C29H26ClN3O4S/c1-21(23-12-14-24(30)15-13-23)31-32-29(34)27-10-6-7-11-28(27)33(20-22-8-4-3-5-9-22)38(35,36)26-18-16-25(37-2)17-19-26/h3-19H,20H2,1-2H3,(H,32,34)/b31-21+.
What are the key properties of 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-1-(4-chlorophenyl)ethylideneamino]benzamide?
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-1-(4-chlorophenyl)ethylideneamino]benzamide has a molecular weight of 548.06 g/mol, XLogP of 5.90, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-1-(4-chlorophenyl)ethylideneamino]benzamide is sourced from PubChem (CID 43879006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).