N-(3,4-difluorophenyl)-4-fluoro-3-(3-fluoro-5-hydroxyazepan-1-yl)sulfonylbenzamide

C19H18F4N2O4S — CID 118230130

IUPACN-(3,4-difluorophenyl)-4-fluoro-3-(3-fluoro-5-hydroxyazepan-1-yl)sulfonylbenzamide
SMILESO=C(Nc1ccc(F)c(F)c1)c1ccc(F)c(S(=O)(=O)N2CCC(O)CC(F)C2)c1
InChIInChI=1S/C19H18F4N2O4S/c20-12-8-14(26)5-6-25(10-12)30(28,29)18-7-11(1-3-16(18)22)19(27)24-13-2-4-15(21)17(23)9-13/h1-4,7,9,12,14,26H,5-6,8,10H2,(H,24,27)
InChIKeyDEMZLUWAHYNBDO-UHFFFAOYSA-N
MW446.42 g/mol
LogP2.84
Rot. Bonds4

About N-(3,4-difluorophenyl)-4-fluoro-3-(3-fluoro-5-hydroxyazepan-1-yl)sulfonylbenzamide

N-(3,4-difluorophenyl)-4-fluoro-3-(3-fluoro-5-hydroxyazepan-1-yl)sulfonylbenzamide (PubChem CID 118230130) has the molecular formula C19H18F4N2O4S and a molecular weight of 446.42 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-4-fluoro-3-(3-fluoro-5-hydroxyazepan-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-4-fluoro-3-(3-fluoro-5-hydroxyazepan-1-yl)sulfonylbenzamide
PubChem CID118230130
Molecular FormulaC19H18F4N2O4S
Molecular Weight446.42 g/mol
Exact Mass446.09
IUPAC NameN-(3,4-difluorophenyl)-4-fluoro-3-(3-fluoro-5-hydroxyazepan-1-yl)sulfonylbenzamide
SMILESO=C(Nc1ccc(F)c(F)c1)c1ccc(F)c(S(=O)(=O)N2CCC(O)CC(F)C2)c1
InChIInChI=1S/C19H18F4N2O4S/c20-12-8-14(26)5-6-25(10-12)30(28,29)18-7-11(1-3-16(18)22)19(27)24-13-2-4-15(21)17(23)9-13/h1-4,7,9,12,14,26H,5-6,8,10H2,(H,24,27)
InChIKeyDEMZLUWAHYNBDO-UHFFFAOYSA-N
XLogP2.84
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.42
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-difluorophenyl)-3-(3,6-dihydroxyazepan-1-yl)sulfonyl-4-fluorobenzamide
CID 123196073
N-(3,4-difluorophenyl)-4-fluoro-3-[(3S)-4-fluoro-3-hydroxyazepan-1-yl]sulfonylbenzamide
CID 118229956
N-(3,4-difluorophenyl)-4-fluoro-3-(4-hydroxy-5-methylazepan-1-yl)sulfonylbenzamide
CID 118230125
3-(3,3-difluoro-4-hydroxypiperidin-1-yl)sulfonyl-N-(3,4-difluorophenyl)-4-fluorobenzamide
CID 118404403
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(5-hydroxy-3-methoxyazepan-1-yl)sulfonylbenzamide
CID 118230009
4-fluoro-3-(3-fluoroazepan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
CID 118230075
3-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide
CID 146301309
4-fluoro-N-(3-fluoro-4-methylphenyl)-3-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 4089870
4-fluoro-3-(4-fluoro-5-hydroxyazocan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
CID 122547391
[1-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpyrrolidin-3-yl]carbamic acid
CID 146301441
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(4-hydroxy-5-methoxyazepan-1-yl)sulfonylbenzamide
CID 118230015
N-(3-chloro-4-fluorophenyl)-3-(4,4-difluoro-5-hydroxyazepan-1-yl)sulfonyl-4-fluorobenzamide
CID 118230185

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-4-fluoro-3-(3-fluoro-5-hydroxyazepan-1-yl)sulfonylbenzamide?
The IUPAC name of N-(3,4-difluorophenyl)-4-fluoro-3-(3-fluoro-5-hydroxyazepan-1-yl)sulfonylbenzamide (CID 118230130) is N-(3,4-difluorophenyl)-4-fluoro-3-(3-fluoro-5-hydroxyazepan-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-4-fluoro-3-(3-fluoro-5-hydroxyazepan-1-yl)sulfonylbenzamide?
The canonical SMILES for N-(3,4-difluorophenyl)-4-fluoro-3-(3-fluoro-5-hydroxyazepan-1-yl)sulfonylbenzamide is O=C(Nc1ccc(F)c(F)c1)c1ccc(F)c(S(=O)(=O)N2CCC(O)CC(F)C2)c1.
What is the InChIKey of N-(3,4-difluorophenyl)-4-fluoro-3-(3-fluoro-5-hydroxyazepan-1-yl)sulfonylbenzamide?
The InChIKey is DEMZLUWAHYNBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N2O4S/c20-12-8-14(26)5-6-25(10-12)30(28,29)18-7-11(1-3-16(18)22)19(27)24-13-2-4-15(21)17(23)9-13/h1-4,7,9,12,14,26H,5-6,8,10H2,(H,24,27).
What are the key properties of N-(3,4-difluorophenyl)-4-fluoro-3-(3-fluoro-5-hydroxyazepan-1-yl)sulfonylbenzamide?
N-(3,4-difluorophenyl)-4-fluoro-3-(3-fluoro-5-hydroxyazepan-1-yl)sulfonylbenzamide has a molecular weight of 446.42 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-4-fluoro-3-(3-fluoro-5-hydroxyazepan-1-yl)sulfonylbenzamide is sourced from PubChem (CID 118230130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).