2-[(3,4-dichlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(2-ethoxyphenyl)methylideneamino]acetamide

C27H29Cl2N3O4S — CID 126375533

IUPAC2-[(3,4-dichlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(2-ethoxyphenyl)methylideneamino]acetamide
SMILESCCOc1ccccc1/C=N/NC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C27H29Cl2N3O4S/c1-5-36-25-9-7-6-8-22(25)15-30-31-26(33)17-32(16-21-10-11-23(28)24(29)14-21)37(34,35)27-19(3)12-18(2)13-20(27)4/h6-15H,5,16-17H2,1-4H3,(H,31,33)/b30-15+
InChIKeyDBZOMSVMIBDHLR-FJEPWZHXSA-N
MW562.52 g/mol
LogP5.66
Rot. Bonds10

About 2-[(3,4-dichlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(2-ethoxyphenyl)methylideneamino]acetamide

2-[(3,4-dichlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(2-ethoxyphenyl)methylideneamino]acetamide (PubChem CID 126375533) has the molecular formula C27H29Cl2N3O4S and a molecular weight of 562.52 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(2-ethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(2-ethoxyphenyl)methylideneamino]acetamide
PubChem CID126375533
Molecular FormulaC27H29Cl2N3O4S
Molecular Weight562.52 g/mol
Exact Mass561.13
IUPAC Name2-[(3,4-dichlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(2-ethoxyphenyl)methylideneamino]acetamide
SMILESCCOc1ccccc1/C=N/NC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C27H29Cl2N3O4S/c1-5-36-25-9-7-6-8-22(25)15-30-31-26(33)17-32(16-21-10-11-23(28)24(29)14-21)37(34,35)27-19(3)12-18(2)13-20(27)4/h6-15H,5,16-17H2,1-4H3,(H,31,33)/b30-15+
InChIKeyDBZOMSVMIBDHLR-FJEPWZHXSA-N
XLogP5.66
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.52
LogP ≤ 55.66
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-[benzenesulfonyl-[(4-methylphenyl)methyl]amino]-N-[(E)-(2-ethoxyphenyl)methylideneamino]acetamide
CID 25251468
4-[(E)-[[2-[(3,4-dichlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid
CID 126372612
N-[(E)-(2-bromophenyl)methylideneamino]-2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 126374062
2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135588732
2-[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]-N-[(2-ethoxyphenyl)methylideneamino]acetamide
CID 4626601
2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(2-ethoxyphenyl)methylideneamino]acetamide
CID 126062087
N-[(Z)-(2-bromophenyl)methylideneamino]-2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126128492
2-[benzenesulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135644179
2-[(Z)-[[2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid
CID 6154833
N-[(2-methoxyphenyl)methylideneamino]-2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 3895757
2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(2-ethoxyphenyl)methylideneamino]acetamide
CID 126059261
N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 126377097

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(2-ethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[(3,4-dichlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(2-ethoxyphenyl)methylideneamino]acetamide (CID 126375533) is 2-[(3,4-dichlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(2-ethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(2-ethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(2-ethoxyphenyl)methylideneamino]acetamide is CCOc1ccccc1/C=N/NC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(2-ethoxyphenyl)methylideneamino]acetamide?
The InChIKey is DBZOMSVMIBDHLR-FJEPWZHXSA-N. The full InChI is InChI=1S/C27H29Cl2N3O4S/c1-5-36-25-9-7-6-8-22(25)15-30-31-26(33)17-32(16-21-10-11-23(28)24(29)14-21)37(34,35)27-19(3)12-18(2)13-20(27)4/h6-15H,5,16-17H2,1-4H3,(H,31,33)/b30-15+.
What are the key properties of 2-[(3,4-dichlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(2-ethoxyphenyl)methylideneamino]acetamide?
2-[(3,4-dichlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(2-ethoxyphenyl)methylideneamino]acetamide has a molecular weight of 562.52 g/mol, XLogP of 5.66, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(2-ethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 126375533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).