N-(3,4-difluorophenyl)-4-fluoro-3-[[6-(fluoromethyl)-6-hydroxy-1,4-oxazepan-4-yl]sulfonyl]benzamide

C19H18F4N2O5S — CID 118230110

IUPACN-(3,4-difluorophenyl)-4-fluoro-3-[[6-(fluoromethyl)-6-hydroxy-1,4-oxazepan-4-yl]sulfonyl]benzamide
SMILESO=C(Nc1ccc(F)c(F)c1)c1ccc(F)c(S(=O)(=O)N2CCOCC(O)(CF)C2)c1
InChIInChI=1S/C19H18F4N2O5S/c20-9-19(27)10-25(5-6-30-11-19)31(28,29)17-7-12(1-3-15(17)22)18(26)24-13-2-4-14(21)16(23)8-13/h1-4,7-8,27H,5-6,9-11H2,(H,24,26)
InChIKeyGJFCVSOHWFQGRC-UHFFFAOYSA-N
MW462.42 g/mol
LogP2.08
Rot. Bonds5

About N-(3,4-difluorophenyl)-4-fluoro-3-[[6-(fluoromethyl)-6-hydroxy-1,4-oxazepan-4-yl]sulfonyl]benzamide

N-(3,4-difluorophenyl)-4-fluoro-3-[[6-(fluoromethyl)-6-hydroxy-1,4-oxazepan-4-yl]sulfonyl]benzamide (PubChem CID 118230110) has the molecular formula C19H18F4N2O5S and a molecular weight of 462.42 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-4-fluoro-3-[[6-(fluoromethyl)-6-hydroxy-1,4-oxazepan-4-yl]sulfonyl]benzamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-4-fluoro-3-[[6-(fluoromethyl)-6-hydroxy-1,4-oxazepan-4-yl]sulfonyl]benzamide
PubChem CID118230110
Molecular FormulaC19H18F4N2O5S
Molecular Weight462.42 g/mol
Exact Mass462.09
IUPAC NameN-(3,4-difluorophenyl)-4-fluoro-3-[[6-(fluoromethyl)-6-hydroxy-1,4-oxazepan-4-yl]sulfonyl]benzamide
SMILESO=C(Nc1ccc(F)c(F)c1)c1ccc(F)c(S(=O)(=O)N2CCOCC(O)(CF)C2)c1
InChIInChI=1S/C19H18F4N2O5S/c20-9-19(27)10-25(5-6-30-11-19)31(28,29)17-7-12(1-3-15(17)22)18(26)24-13-2-4-14(21)16(23)8-13/h1-4,7-8,27H,5-6,9-11H2,(H,24,26)
InChIKeyGJFCVSOHWFQGRC-UHFFFAOYSA-N
XLogP2.08
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.42
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,3-difluoro-4-hydroxypiperidin-1-yl)sulfonyl-N-(3,4-difluorophenyl)-4-fluorobenzamide
CID 118404403
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CID 3900214
4-fluoro-3-morpholin-4-ylsulfonyl-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2684216
4-ethyl-N-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)benzamide
CID 18158878
N-(3,4-difluorophenyl)-3-(3,6-dihydroxyazepan-1-yl)sulfonyl-4-fluorobenzamide
CID 123196073
N-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)-4-propylbenzamide
CID 47718513
N-(3,4-difluorophenyl)-4-fluoro-3-(4-hydroxy-5-methylazepan-1-yl)sulfonylbenzamide
CID 118230125
N-(3,4-difluorophenyl)-4-fluoro-3-[(3S)-4-fluoro-3-hydroxyazepan-1-yl]sulfonylbenzamide
CID 118229956
N-(2,6-diethylphenyl)-4-fluoro-3-morpholin-4-ylsulfonylbenzamide
CID 2161635
N-(2-ethylsulfonylphenyl)-4-fluoro-3-morpholin-4-ylsulfonylbenzamide
CID 55613673
N-[2,6-di(propan-2-yl)phenyl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide
CID 2669419
N-(3,4-difluorophenyl)-4-fluoro-3-(3-fluoro-5-hydroxyazepan-1-yl)sulfonylbenzamide
CID 118230130

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-4-fluoro-3-[[6-(fluoromethyl)-6-hydroxy-1,4-oxazepan-4-yl]sulfonyl]benzamide?
The IUPAC name of N-(3,4-difluorophenyl)-4-fluoro-3-[[6-(fluoromethyl)-6-hydroxy-1,4-oxazepan-4-yl]sulfonyl]benzamide (CID 118230110) is N-(3,4-difluorophenyl)-4-fluoro-3-[[6-(fluoromethyl)-6-hydroxy-1,4-oxazepan-4-yl]sulfonyl]benzamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-4-fluoro-3-[[6-(fluoromethyl)-6-hydroxy-1,4-oxazepan-4-yl]sulfonyl]benzamide?
The canonical SMILES for N-(3,4-difluorophenyl)-4-fluoro-3-[[6-(fluoromethyl)-6-hydroxy-1,4-oxazepan-4-yl]sulfonyl]benzamide is O=C(Nc1ccc(F)c(F)c1)c1ccc(F)c(S(=O)(=O)N2CCOCC(O)(CF)C2)c1.
What is the InChIKey of N-(3,4-difluorophenyl)-4-fluoro-3-[[6-(fluoromethyl)-6-hydroxy-1,4-oxazepan-4-yl]sulfonyl]benzamide?
The InChIKey is GJFCVSOHWFQGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N2O5S/c20-9-19(27)10-25(5-6-30-11-19)31(28,29)17-7-12(1-3-15(17)22)18(26)24-13-2-4-14(21)16(23)8-13/h1-4,7-8,27H,5-6,9-11H2,(H,24,26).
What are the key properties of N-(3,4-difluorophenyl)-4-fluoro-3-[[6-(fluoromethyl)-6-hydroxy-1,4-oxazepan-4-yl]sulfonyl]benzamide?
N-(3,4-difluorophenyl)-4-fluoro-3-[[6-(fluoromethyl)-6-hydroxy-1,4-oxazepan-4-yl]sulfonyl]benzamide has a molecular weight of 462.42 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-4-fluoro-3-[[6-(fluoromethyl)-6-hydroxy-1,4-oxazepan-4-yl]sulfonyl]benzamide is sourced from PubChem (CID 118230110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).