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

C27H30ClN3O6S — CID 43878475

IUPAC2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(E)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide
SMILESCCCOc1ccc(/C=N/NC(=O)CN(c2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1OCC
InChIInChI=1S/C27H30ClN3O6S/c1-4-15-37-25-13-11-20(16-26(25)36-5-2)18-29-30-27(32)19-31(21-12-14-24(35-3)23(28)17-21)38(33,34)22-9-7-6-8-10-22/h6-14,16-18H,4-5,15,19H2,1-3H3,(H,30,32)/b29-18+
InChIKeyDMGMMCRXQCUAGL-RDRPBHBLSA-N
MW560.07 g/mol
LogP4.88
Rot. Bonds13

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

2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(E)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide (PubChem CID 43878475) has the molecular formula C27H30ClN3O6S and a molecular weight of 560.07 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(E)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(E)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide
PubChem CID43878475
Molecular FormulaC27H30ClN3O6S
Molecular Weight560.07 g/mol
Exact Mass559.15
IUPAC Name2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(E)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide
SMILESCCCOc1ccc(/C=N/NC(=O)CN(c2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1OCC
InChIInChI=1S/C27H30ClN3O6S/c1-4-15-37-25-13-11-20(16-26(25)36-5-2)18-29-30-27(32)19-31(21-12-14-24(35-3)23(28)17-21)38(33,34)22-9-7-6-8-10-22/h6-14,16-18H,4-5,15,19H2,1-3H3,(H,30,32)/b29-18+
InChIKeyDMGMMCRXQCUAGL-RDRPBHBLSA-N
XLogP4.88
TPSA106.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.07
LogP ≤ 54.88
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-(benzenesulfonyl)-4-methoxyanilino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 6258993
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 92847980
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 124542853
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 124544465
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 6277911
2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 126119514
2-(N-(4-ethoxyphenyl)sulfonylanilino)-N-[(E)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 43880953
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)-3-chloro-4-methoxyanilino]-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 137062341
2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide
CID 124535426
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 43876812

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(E)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(E)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide (CID 43878475) is 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(E)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(E)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(E)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide is CCCOc1ccc(/C=N/NC(=O)CN(c2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1OCC.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(E)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide?
The InChIKey is DMGMMCRXQCUAGL-RDRPBHBLSA-N. The full InChI is InChI=1S/C27H30ClN3O6S/c1-4-15-37-25-13-11-20(16-26(25)36-5-2)18-29-30-27(32)19-31(21-12-14-24(35-3)23(28)17-21)38(33,34)22-9-7-6-8-10-22/h6-14,16-18H,4-5,15,19H2,1-3H3,(H,30,32)/b29-18+.
What are the key properties of 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(E)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide?
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(E)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide has a molecular weight of 560.07 g/mol, XLogP of 4.88, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(E)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 43878475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).