N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide

C32H31FN4O6S — CID 98100472

IUPACN-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N/N=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C32H31FN4O6S/c1-42-28-15-17-30(18-16-28)44(40,41)37(20-19-24-5-3-2-4-6-24)22-31(38)36-34-21-25-7-13-29(14-8-25)43-23-32(39)35-27-11-9-26(33)10-12-27/h2-18,21H,19-20,22-23H2,1H3,(H,35,39)(H,36,38)/b34-21+
InChIKeyFOAICNFAISXPMX-KEIPNQJHSA-N
MW618.69 g/mol
LogP4.24
Rot. Bonds14

About N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide

N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide (PubChem CID 98100472) has the molecular formula C32H31FN4O6S and a molecular weight of 618.69 g/mol. Its IUPAC name is N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide.

Molecular Properties

Compound NameN-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
PubChem CID98100472
Molecular FormulaC32H31FN4O6S
Molecular Weight618.69 g/mol
Exact Mass618.19
IUPAC NameN-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N/N=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C32H31FN4O6S/c1-42-28-15-17-30(18-16-28)44(40,41)37(20-19-24-5-3-2-4-6-24)22-31(38)36-34-21-25-7-13-29(14-8-25)43-23-32(39)35-27-11-9-26(33)10-12-27/h2-18,21H,19-20,22-23H2,1H3,(H,35,39)(H,36,38)/b34-21+
InChIKeyFOAICNFAISXPMX-KEIPNQJHSA-N
XLogP4.24
TPSA126.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.69
LogP ≤ 54.24
H-Bond Donors ≤ 52
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-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 126004083
2-[(4-acetamidophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 99653408
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 126002407
N-[(Z)-(4-fluorophenyl)methylideneamino]-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 94845794
2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
CID 94847348
2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]acetamide
CID 124539686
N-[(Z)-(2-methoxyphenyl)methylideneamino]-2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 94847336
N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43880767
2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-(4-ethoxyphenyl)methylideneamino]acetamide
CID 98083596
2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-naphthalen-1-ylmethylideneamino]acetamide
CID 94847351
2-[4-[(Z)-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]-N-phenylacetamide
CID 5429334
2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 5097648

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide?
The IUPAC name of N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide (CID 98100472) is N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide.
What is the SMILES notation for N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide?
The canonical SMILES for N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide is COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N/N=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)cc1.
What is the InChIKey of N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide?
The InChIKey is FOAICNFAISXPMX-KEIPNQJHSA-N. The full InChI is InChI=1S/C32H31FN4O6S/c1-42-28-15-17-30(18-16-28)44(40,41)37(20-19-24-5-3-2-4-6-24)22-31(38)36-34-21-25-7-13-29(14-8-25)43-23-32(39)35-27-11-9-26(33)10-12-27/h2-18,21H,19-20,22-23H2,1H3,(H,35,39)(H,36,38)/b34-21+.
What are the key properties of N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide?
N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide has a molecular weight of 618.69 g/mol, XLogP of 4.24, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide is sourced from PubChem (CID 98100472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).