2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide

C31H31FN2O5S — CID 43894339

IUPAC2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide
SMILESCCOc1ccc(N(CC(=O)NCc2ccc(OCc3ccc(F)cc3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H31FN2O5S/c1-3-38-28-16-12-27(13-17-28)34(40(36,37)30-18-4-23(2)5-19-30)21-31(35)33-20-24-8-14-29(15-9-24)39-22-25-6-10-26(32)11-7-25/h4-19H,3,20-22H2,1-2H3,(H,33,35)
InChIKeyPQSCZXATWYQPFZ-UHFFFAOYSA-N
MW562.66 g/mol
LogP5.62
Rot. Bonds12

About 2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide

2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide (PubChem CID 43894339) has the molecular formula C31H31FN2O5S and a molecular weight of 562.66 g/mol. Its IUPAC name is 2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide
PubChem CID43894339
Molecular FormulaC31H31FN2O5S
Molecular Weight562.66 g/mol
Exact Mass562.19
IUPAC Name2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide
SMILESCCOc1ccc(N(CC(=O)NCc2ccc(OCc3ccc(F)cc3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H31FN2O5S/c1-3-38-28-16-12-27(13-17-28)34(40(36,37)30-18-4-23(2)5-19-30)21-31(35)33-20-24-8-14-29(15-9-24)39-22-25-6-10-26(32)11-7-25/h4-19H,3,20-22H2,1-2H3,(H,33,35)
InChIKeyPQSCZXATWYQPFZ-UHFFFAOYSA-N
XLogP5.62
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.66
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 5020790
N-benzyl-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 2958511
N-[(3,4-diethoxyphenyl)methyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 30249333
2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide
CID 43895058
2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767193
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 99952343
N-(4-ethoxyphenyl)-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 978482
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(3-ethoxyphenyl)methyl]acetamide
CID 30306762
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767062
N-[1-(4-ethoxyphenyl)ethyl]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43902515
N-benzyl-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide
CID 6620763
2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30249448

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide?
The IUPAC name of 2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide (CID 43894339) is 2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide.
What is the SMILES notation for 2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide?
The canonical SMILES for 2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide is CCOc1ccc(N(CC(=O)NCc2ccc(OCc3ccc(F)cc3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide?
The InChIKey is PQSCZXATWYQPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN2O5S/c1-3-38-28-16-12-27(13-17-28)34(40(36,37)30-18-4-23(2)5-19-30)21-31(35)33-20-24-8-14-29(15-9-24)39-22-25-6-10-26(32)11-7-25/h4-19H,3,20-22H2,1-2H3,(H,33,35).
What are the key properties of 2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide?
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide has a molecular weight of 562.66 g/mol, XLogP of 5.62, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide is sourced from PubChem (CID 43894339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).