N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetamide

C24H22ClN3O6S — CID 126134639

IUPACN-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetamide
SMILESCCOc1ccccc1N(CC(=O)N/N=C\c1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H22ClN3O6S/c1-2-32-21-6-4-3-5-20(21)28(35(30,31)19-10-8-18(25)9-11-19)15-24(29)27-26-14-17-7-12-22-23(13-17)34-16-33-22/h3-14H,2,15-16H2,1H3,(H,27,29)/b26-14-
InChIKeyFFFRPKXRTAUYJT-WGARJPEWSA-N
MW515.98 g/mol
LogP3.81
Rot. Bonds9

About N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetamide

N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetamide (PubChem CID 126134639) has the molecular formula C24H22ClN3O6S and a molecular weight of 515.98 g/mol. Its IUPAC name is N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetamide.

Molecular Properties

Compound NameN-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetamide
PubChem CID126134639
Molecular FormulaC24H22ClN3O6S
Molecular Weight515.98 g/mol
Exact Mass515.09
IUPAC NameN-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetamide
SMILESCCOc1ccccc1N(CC(=O)N/N=C\c1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H22ClN3O6S/c1-2-32-21-6-4-3-5-20(21)28(35(30,31)19-10-8-18(25)9-11-19)15-24(29)27-26-14-17-7-12-22-23(13-17)34-16-33-22/h3-14H,2,15-16H2,1H3,(H,27,29)/b26-14-
InChIKeyFFFRPKXRTAUYJT-WGARJPEWSA-N
XLogP3.81
TPSA106.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.98
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]acetamide
CID 126142995
2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
CID 126136226
2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]acetamide
CID 126117979
2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 126132550
2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide
CID 124535426
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetamide
CID 137043523
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 28588923
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(Z)-(4-fluorophenyl)methylideneamino]acetamide
CID 92684823
2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]acetamide
CID 126136958
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide
CID 98078059
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 43878926
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 94838348

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetamide?
The IUPAC name of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetamide (CID 126134639) is N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetamide.
What is the SMILES notation for N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetamide?
The canonical SMILES for N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetamide is CCOc1ccccc1N(CC(=O)N/N=C\c1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetamide?
The InChIKey is FFFRPKXRTAUYJT-WGARJPEWSA-N. The full InChI is InChI=1S/C24H22ClN3O6S/c1-2-32-21-6-4-3-5-20(21)28(35(30,31)19-10-8-18(25)9-11-19)15-24(29)27-26-14-17-7-12-22-23(13-17)34-16-33-22/h3-14H,2,15-16H2,1H3,(H,27,29)/b26-14-.
What are the key properties of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetamide?
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetamide has a molecular weight of 515.98 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetamide is sourced from PubChem (CID 126134639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).