N-(3-chloro-4-fluorophenyl)-3-(4,4-difluoro-5-hydroxyazepan-1-yl)sulfonyl-4-fluorobenzamide

C19H17ClF4N2O4S — CID 118230185

IUPACN-(3-chloro-4-fluorophenyl)-3-(4,4-difluoro-5-hydroxyazepan-1-yl)sulfonyl-4-fluorobenzamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1ccc(F)c(S(=O)(=O)N2CCC(O)C(F)(F)CC2)c1
InChIInChI=1S/C19H17ClF4N2O4S/c20-13-10-12(2-4-14(13)21)25-18(28)11-1-3-15(22)16(9-11)31(29,30)26-7-5-17(27)19(23,24)6-8-26/h1-4,9-10,17,27H,5-8H2,(H,25,28)
InChIKeyIFLQJXLOSNXUAA-UHFFFAOYSA-N
MW480.87 g/mol
LogP3.65
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-3-(4,4-difluoro-5-hydroxyazepan-1-yl)sulfonyl-4-fluorobenzamide

N-(3-chloro-4-fluorophenyl)-3-(4,4-difluoro-5-hydroxyazepan-1-yl)sulfonyl-4-fluorobenzamide (PubChem CID 118230185) has the molecular formula C19H17ClF4N2O4S and a molecular weight of 480.87 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-3-(4,4-difluoro-5-hydroxyazepan-1-yl)sulfonyl-4-fluorobenzamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-3-(4,4-difluoro-5-hydroxyazepan-1-yl)sulfonyl-4-fluorobenzamide
PubChem CID118230185
Molecular FormulaC19H17ClF4N2O4S
Molecular Weight480.87 g/mol
Exact Mass480.05
IUPAC NameN-(3-chloro-4-fluorophenyl)-3-(4,4-difluoro-5-hydroxyazepan-1-yl)sulfonyl-4-fluorobenzamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1ccc(F)c(S(=O)(=O)N2CCC(O)C(F)(F)CC2)c1
InChIInChI=1S/C19H17ClF4N2O4S/c20-13-10-12(2-4-14(13)21)25-18(28)11-1-3-15(22)16(9-11)31(29,30)26-7-5-17(27)19(23,24)6-8-26/h1-4,9-10,17,27H,5-8H2,(H,25,28)
InChIKeyIFLQJXLOSNXUAA-UHFFFAOYSA-N
XLogP3.65
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.87
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,3-difluoro-4-hydroxypiperidin-1-yl)sulfonyl-N-(3,4-difluorophenyl)-4-fluorobenzamide
CID 118404403
N-(3-chloro-4-fluorophenyl)-3-(4-cyclopropyl-4-hydroxyazocan-1-yl)sulfonyl-4-fluorobenzamide
CID 122547366
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(4-hydroxy-5-methoxyazepan-1-yl)sulfonylbenzamide
CID 118230015
N-(3-chloro-4-fluorophenyl)-3-(3,3-difluoro-4-hydroxypiperidin-1-yl)sulfonyl-4-ethoxybenzamide
CID 118404407
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-(3,4-difluorophenyl)-4-fluoro-3-(4-hydroxy-5-methylazepan-1-yl)sulfonylbenzamide
CID 118230125
N-(3,5-dichlorophenyl)-4-fluoro-3-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 4075000
3-(3,3-difluoro-4-hydroxyazepan-1-yl)sulfonyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide
CID 118230180
[1-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonylazepan-3-yl] acetate
CID 118232875
4-fluoro-N-(3-fluoro-4-methylphenyl)-3-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 4089870
N-(3-chloro-4-fluorophenyl)-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99968694

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-3-(4,4-difluoro-5-hydroxyazepan-1-yl)sulfonyl-4-fluorobenzamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-3-(4,4-difluoro-5-hydroxyazepan-1-yl)sulfonyl-4-fluorobenzamide (CID 118230185) is N-(3-chloro-4-fluorophenyl)-3-(4,4-difluoro-5-hydroxyazepan-1-yl)sulfonyl-4-fluorobenzamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-3-(4,4-difluoro-5-hydroxyazepan-1-yl)sulfonyl-4-fluorobenzamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-3-(4,4-difluoro-5-hydroxyazepan-1-yl)sulfonyl-4-fluorobenzamide is O=C(Nc1ccc(F)c(Cl)c1)c1ccc(F)c(S(=O)(=O)N2CCC(O)C(F)(F)CC2)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-3-(4,4-difluoro-5-hydroxyazepan-1-yl)sulfonyl-4-fluorobenzamide?
The InChIKey is IFLQJXLOSNXUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF4N2O4S/c20-13-10-12(2-4-14(13)21)25-18(28)11-1-3-15(22)16(9-11)31(29,30)26-7-5-17(27)19(23,24)6-8-26/h1-4,9-10,17,27H,5-8H2,(H,25,28).
What are the key properties of N-(3-chloro-4-fluorophenyl)-3-(4,4-difluoro-5-hydroxyazepan-1-yl)sulfonyl-4-fluorobenzamide?
N-(3-chloro-4-fluorophenyl)-3-(4,4-difluoro-5-hydroxyazepan-1-yl)sulfonyl-4-fluorobenzamide has a molecular weight of 480.87 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-3-(4,4-difluoro-5-hydroxyazepan-1-yl)sulfonyl-4-fluorobenzamide is sourced from PubChem (CID 118230185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).