2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide

C29H26ClFN2O5S — CID 43892857

IUPAC2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide
SMILESCOc1ccc(Cl)cc1N(CC(=O)NCc1ccc(OCc2ccc(F)cc2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H26ClFN2O5S/c1-37-28-16-11-23(30)17-27(28)33(39(35,36)26-5-3-2-4-6-26)19-29(34)32-18-21-9-14-25(15-10-21)38-20-22-7-12-24(31)13-8-22/h2-17H,18-20H2,1H3,(H,32,34)
InChIKeyDXKUJIWPMABYHR-UHFFFAOYSA-N
MW569.05 g/mol
LogP5.58
Rot. Bonds11

About 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide

2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide (PubChem CID 43892857) has the molecular formula C29H26ClFN2O5S and a molecular weight of 569.05 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide
PubChem CID43892857
Molecular FormulaC29H26ClFN2O5S
Molecular Weight569.05 g/mol
Exact Mass568.12
IUPAC Name2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide
SMILESCOc1ccc(Cl)cc1N(CC(=O)NCc1ccc(OCc2ccc(F)cc2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H26ClFN2O5S/c1-37-28-16-11-23(30)17-27(28)33(39(35,36)26-5-3-2-4-6-26)19-29(34)32-18-21-9-14-25(15-10-21)38-20-22-7-12-24(31)13-8-22/h2-17H,18-20H2,1H3,(H,32,34)
InChIKeyDXKUJIWPMABYHR-UHFFFAOYSA-N
XLogP5.58
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.05
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide
CID 30222085
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 92676806
2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide
CID 43892221
2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide
CID 43901042
2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide
CID 43897642
2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide
CID 43897588
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide
CID 43892856
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 92681700
2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-(4-phenylmethoxyphenyl)acetamide
CID 51344853
N-[(4-chlorophenyl)methyl]-2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 1338540
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]acetamide
CID 3470704
N-[(3-fluoro-4-methylphenyl)methyl]-2-(N-(4-fluorophenyl)sulfonyl-2-methoxyanilino)acetamide
CID 24581755

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide (CID 43892857) is 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide is COc1ccc(Cl)cc1N(CC(=O)NCc1ccc(OCc2ccc(F)cc2)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide?
The InChIKey is DXKUJIWPMABYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClFN2O5S/c1-37-28-16-11-23(30)17-27(28)33(39(35,36)26-5-3-2-4-6-26)19-29(34)32-18-21-9-14-25(15-10-21)38-20-22-7-12-24(31)13-8-22/h2-17H,18-20H2,1H3,(H,32,34).
What are the key properties of 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide?
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide has a molecular weight of 569.05 g/mol, XLogP of 5.58, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide is sourced from PubChem (CID 43892857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).