2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide

C27H31N3O6S — CID 6258993

IUPAC2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide
SMILESCCCOc1ccc(/C=N\NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)cc1OCC
InChIInChI=1S/C27H31N3O6S/c1-4-17-36-25-16-11-21(18-26(25)35-5-2)19-28-29-27(31)20-30(22-12-14-23(34-3)15-13-22)37(32,33)24-9-7-6-8-10-24/h6-16,18-19H,4-5,17,20H2,1-3H3,(H,29,31)/b28-19-
InChIKeyXARWSCNCJXQIRQ-USHMODERSA-N
MW525.63 g/mol
LogP4.23
Rot. Bonds13

About 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide

2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide (PubChem CID 6258993) has the molecular formula C27H31N3O6S and a molecular weight of 525.63 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide
PubChem CID6258993
Molecular FormulaC27H31N3O6S
Molecular Weight525.63 g/mol
Exact Mass525.19
IUPAC Name2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide
SMILESCCCOc1ccc(/C=N\NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)cc1OCC
InChIInChI=1S/C27H31N3O6S/c1-4-17-36-25-16-11-21(18-26(25)35-5-2)19-28-29-27(31)20-30(22-12-14-23(34-3)15-13-22)37(32,33)24-9-7-6-8-10-24/h6-16,18-19H,4-5,17,20H2,1-3H3,(H,29,31)/b28-19-
InChIKeyXARWSCNCJXQIRQ-USHMODERSA-N
XLogP4.23
TPSA106.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.63
LogP ≤ 54.23
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-ethoxyphenyl)sulfonylanilino)-N-[(E)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 43880953
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 124544465
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(E)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 43878475
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 124542853
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 2250542
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 6277911
N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide
CID 126140931
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6092433
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 43876812
2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 135951708
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-(4-methoxyphenyl)methylideneamino]acetamide
CID 126032264
2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 126119514

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide (CID 6258993) is 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide is CCCOc1ccc(/C=N\NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)cc1OCC.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide?
The InChIKey is XARWSCNCJXQIRQ-USHMODERSA-N. The full InChI is InChI=1S/C27H31N3O6S/c1-4-17-36-25-16-11-21(18-26(25)35-5-2)19-28-29-27(31)20-30(22-12-14-23(34-3)15-13-22)37(32,33)24-9-7-6-8-10-24/h6-16,18-19H,4-5,17,20H2,1-3H3,(H,29,31)/b28-19-.
What are the key properties of 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide?
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide has a molecular weight of 525.63 g/mol, XLogP of 4.23, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 6258993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).