2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide

C25H25Cl2N3O5S — CID 124535426

IUPAC2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide
SMILESCCOc1ccc(/C=N\NC(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)cc1OCC
InChIInChI=1S/C25H25Cl2N3O5S/c1-3-34-23-13-10-18(14-24(23)35-4-2)16-28-29-25(31)17-30(22-12-11-19(26)15-21(22)27)36(32,33)20-8-6-5-7-9-20/h5-16H,3-4,17H2,1-2H3,(H,29,31)/b28-16-
InChIKeyRTTNDEHJKZWHNX-NTFVMDSBSA-N
MW550.46 g/mol
LogP5.14
Rot. Bonds11

About 2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide

2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide (PubChem CID 124535426) has the molecular formula C25H25Cl2N3O5S and a molecular weight of 550.46 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide
PubChem CID124535426
Molecular FormulaC25H25Cl2N3O5S
Molecular Weight550.46 g/mol
Exact Mass549.09
IUPAC Name2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide
SMILESCCOc1ccc(/C=N\NC(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)cc1OCC
InChIInChI=1S/C25H25Cl2N3O5S/c1-3-34-23-13-10-18(14-24(23)35-4-2)16-28-29-25(31)17-30(22-12-11-19(26)15-21(22)27)36(32,33)20-8-6-5-7-9-20/h5-16H,3-4,17H2,1-2H3,(H,29,31)/b28-16-
InChIKeyRTTNDEHJKZWHNX-NTFVMDSBSA-N
XLogP5.14
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.46
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(benzenesulfonyl)-2-ethoxyanilino]-N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide
CID 98078059
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6092433
[4-[(Z)-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
CID 6310929
N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(N-(4-chlorophenyl)sulfonylanilino)acetamide
CID 126033715
2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 92661254
2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 126132550
2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 126030266
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(E)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 43878475
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetamide
CID 126134639
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 124542853
2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]acetamide
CID 126142995
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(Z)-(4-fluorophenyl)methylideneamino]acetamide
CID 92684823

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide (CID 124535426) is 2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide is CCOc1ccc(/C=N\NC(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)cc1OCC.
What is the InChIKey of 2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide?
The InChIKey is RTTNDEHJKZWHNX-NTFVMDSBSA-N. The full InChI is InChI=1S/C25H25Cl2N3O5S/c1-3-34-23-13-10-18(14-24(23)35-4-2)16-28-29-25(31)17-30(22-12-11-19(26)15-21(22)27)36(32,33)20-8-6-5-7-9-20/h5-16H,3-4,17H2,1-2H3,(H,29,31)/b28-16-.
What are the key properties of 2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide?
2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide has a molecular weight of 550.46 g/mol, XLogP of 5.14, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 124535426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).