N-(3-chloro-4-fluorophenyl)-3-(3,3-difluoro-4-hydroxypiperidin-1-yl)sulfonyl-4-ethoxybenzamide

C20H20ClF3N2O5S — CID 118404407

IUPACN-(3-chloro-4-fluorophenyl)-3-(3,3-difluoro-4-hydroxypiperidin-1-yl)sulfonyl-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1S(=O)(=O)N1CCC(O)C(F)(F)C1
InChIInChI=1S/C20H20ClF3N2O5S/c1-2-31-16-6-3-12(19(28)25-13-4-5-15(22)14(21)10-13)9-17(16)32(29,30)26-8-7-18(27)20(23,24)11-26/h3-6,9-10,18,27H,2,7-8,11H2,1H3,(H,25,28)
InChIKeyMHIVHJSHFUMVAN-UHFFFAOYSA-N
MW492.90 g/mol
LogP3.52
Rot. Bonds6

About N-(3-chloro-4-fluorophenyl)-3-(3,3-difluoro-4-hydroxypiperidin-1-yl)sulfonyl-4-ethoxybenzamide

N-(3-chloro-4-fluorophenyl)-3-(3,3-difluoro-4-hydroxypiperidin-1-yl)sulfonyl-4-ethoxybenzamide (PubChem CID 118404407) has the molecular formula C20H20ClF3N2O5S and a molecular weight of 492.90 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-3-(3,3-difluoro-4-hydroxypiperidin-1-yl)sulfonyl-4-ethoxybenzamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-3-(3,3-difluoro-4-hydroxypiperidin-1-yl)sulfonyl-4-ethoxybenzamide
PubChem CID118404407
Molecular FormulaC20H20ClF3N2O5S
Molecular Weight492.90 g/mol
Exact Mass492.07
IUPAC NameN-(3-chloro-4-fluorophenyl)-3-(3,3-difluoro-4-hydroxypiperidin-1-yl)sulfonyl-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1S(=O)(=O)N1CCC(O)C(F)(F)C1
InChIInChI=1S/C20H20ClF3N2O5S/c1-2-31-16-6-3-12(19(28)25-13-4-5-15(22)14(21)10-13)9-17(16)32(29,30)26-8-7-18(27)20(23,24)11-26/h3-6,9-10,18,27H,2,7-8,11H2,1H3,(H,25,28)
InChIKeyMHIVHJSHFUMVAN-UHFFFAOYSA-N
XLogP3.52
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.90
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-4-fluorophenyl)-3-(4,4-difluoro-5-hydroxyazepan-1-yl)sulfonyl-4-fluorobenzamide
CID 118230185
3-(3,3-difluoro-4-hydroxypiperidin-1-yl)sulfonyl-N-(3,4-difluorophenyl)-4-fluorobenzamide
CID 118404403
N-(3-chloro-4-fluorophenyl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2083342
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(4-hydroxy-5-methoxyazepan-1-yl)sulfonylbenzamide
CID 118230015
N-(3-chloro-4-fluorophenyl)-3,4-diethoxybenzamide
CID 3371739
4-chloro-N-(3,4-diethoxyphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 42090593
N-(3-chloro-4-fluorophenyl)-4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 2683094
2-chloro-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)pyridine-4-carboxamide
CID 32696205
3-(3,3-difluoro-4-hydroxyazepan-1-yl)sulfonyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide
CID 118230180
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(5-hydroxy-3-methoxyazepan-1-yl)sulfonylbenzamide
CID 118230009
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(3-hydroxy-4-methoxyazepan-1-yl)sulfonylbenzamide
CID 118229981
N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-fluorobenzamide
CID 7589957

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-3-(3,3-difluoro-4-hydroxypiperidin-1-yl)sulfonyl-4-ethoxybenzamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-3-(3,3-difluoro-4-hydroxypiperidin-1-yl)sulfonyl-4-ethoxybenzamide (CID 118404407) is N-(3-chloro-4-fluorophenyl)-3-(3,3-difluoro-4-hydroxypiperidin-1-yl)sulfonyl-4-ethoxybenzamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-3-(3,3-difluoro-4-hydroxypiperidin-1-yl)sulfonyl-4-ethoxybenzamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-3-(3,3-difluoro-4-hydroxypiperidin-1-yl)sulfonyl-4-ethoxybenzamide is CCOc1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1S(=O)(=O)N1CCC(O)C(F)(F)C1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-3-(3,3-difluoro-4-hydroxypiperidin-1-yl)sulfonyl-4-ethoxybenzamide?
The InChIKey is MHIVHJSHFUMVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N2O5S/c1-2-31-16-6-3-12(19(28)25-13-4-5-15(22)14(21)10-13)9-17(16)32(29,30)26-8-7-18(27)20(23,24)11-26/h3-6,9-10,18,27H,2,7-8,11H2,1H3,(H,25,28).
What are the key properties of N-(3-chloro-4-fluorophenyl)-3-(3,3-difluoro-4-hydroxypiperidin-1-yl)sulfonyl-4-ethoxybenzamide?
N-(3-chloro-4-fluorophenyl)-3-(3,3-difluoro-4-hydroxypiperidin-1-yl)sulfonyl-4-ethoxybenzamide has a molecular weight of 492.90 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-3-(3,3-difluoro-4-hydroxypiperidin-1-yl)sulfonyl-4-ethoxybenzamide is sourced from PubChem (CID 118404407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).