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2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide

C28H24ClFN2O4S — CID 43892221

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide
SMILESO=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)NCc1ccc(OCc2ccc(F)cc2)cc1
InChIInChI=1S/C28H24ClFN2O4S/c29-23-5-4-6-25(17-23)32(37(34,35)27-7-2-1-3-8-27)19-28(33)31-18-21-11-15-26(16-12-21)36-20-22-9-13-24(30)14-10-22/h1-17H,18-20H2,(H,31,33)
InChIKeyYIXMYDWMRYURQP-UHFFFAOYSA-N
MW539.03 g/mol
LogP5.57
Rot. Bonds10

About 2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide

2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide (PubChem CID 43892221) has the molecular formula C28H24ClFN2O4S and a molecular weight of 539.03 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide
PubChem CID43892221
Molecular FormulaC28H24ClFN2O4S
Molecular Weight539.03 g/mol
Exact Mass538.11
IUPAC Name2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide
SMILESO=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)NCc1ccc(OCc2ccc(F)cc2)cc1
InChIInChI=1S/C28H24ClFN2O4S/c29-23-5-4-6-25(17-23)32(37(34,35)27-7-2-1-3-8-27)19-28(33)31-18-21-11-15-26(16-12-21)36-20-22-9-13-24(30)14-10-22/h1-17H,18-20H2,(H,31,33)
InChIKeyYIXMYDWMRYURQP-UHFFFAOYSA-N
XLogP5.57
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.03
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide (CID 43892221) is 2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide is O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)NCc1ccc(OCc2ccc(F)cc2)cc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide?
The InChIKey is YIXMYDWMRYURQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClFN2O4S/c29-23-5-4-6-25(17-23)32(37(34,35)27-7-2-1-3-8-27)19-28(33)31-18-21-11-15-26(16-12-21)36-20-22-9-13-24(30)14-10-22/h1-17H,18-20H2,(H,31,33).
What are the key properties of 2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide?
2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide has a molecular weight of 539.03 g/mol, XLogP of 5.57, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide is sourced from PubChem (CID 43892221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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