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

C20H21F3N2O4S — CID 118230125

IUPACN-(3,4-difluorophenyl)-4-fluoro-3-(4-hydroxy-5-methylazepan-1-yl)sulfonylbenzamide
SMILESCC1CCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(F)c3)ccc2F)CCC1O
InChIInChI=1S/C20H21F3N2O4S/c1-12-6-8-25(9-7-18(12)26)30(28,29)19-10-13(2-4-16(19)22)20(27)24-14-3-5-15(21)17(23)11-14/h2-5,10-12,18,26H,6-9H2,1H3,(H,24,27)
InChIKeyWMHANBBDOQMYQZ-UHFFFAOYSA-N
MW442.46 g/mol
LogP3.14
Rot. Bonds4

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

N-(3,4-difluorophenyl)-4-fluoro-3-(4-hydroxy-5-methylazepan-1-yl)sulfonylbenzamide (PubChem CID 118230125) has the molecular formula C20H21F3N2O4S and a molecular weight of 442.46 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-4-fluoro-3-(4-hydroxy-5-methylazepan-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-4-fluoro-3-(4-hydroxy-5-methylazepan-1-yl)sulfonylbenzamide
PubChem CID118230125
Molecular FormulaC20H21F3N2O4S
Molecular Weight442.46 g/mol
Exact Mass442.12
IUPAC NameN-(3,4-difluorophenyl)-4-fluoro-3-(4-hydroxy-5-methylazepan-1-yl)sulfonylbenzamide
SMILESCC1CCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(F)c3)ccc2F)CCC1O
InChIInChI=1S/C20H21F3N2O4S/c1-12-6-8-25(9-7-18(12)26)30(28,29)19-10-13(2-4-16(19)22)20(27)24-14-3-5-15(21)17(23)11-14/h2-5,10-12,18,26H,6-9H2,1H3,(H,24,27)
InChIKeyWMHANBBDOQMYQZ-UHFFFAOYSA-N
XLogP3.14
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 53.14
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
4-fluoro-N-(3-fluoro-4-methylphenyl)-3-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 4089870
N-(3,4-difluorophenyl)-4-fluoro-3-(3-fluoro-5-hydroxyazepan-1-yl)sulfonylbenzamide
CID 118230130
3-(3,3-difluoro-4-hydroxypiperidin-1-yl)sulfonyl-N-(3,4-difluorophenyl)-4-fluorobenzamide
CID 118404403
N-(3,4-difluorophenyl)-4-fluoro-3-[(3S)-4-fluoro-3-hydroxyazepan-1-yl]sulfonylbenzamide
CID 118229956
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(4-hydroxy-5-methoxyazepan-1-yl)sulfonylbenzamide
CID 118230015
4-fluoro-3-(4-methylpiperidin-1-yl)sulfonyl-N-phenylbenzamide
CID 27241778
N-(3,5-dichlorophenyl)-4-fluoro-3-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 4075000
4-fluoro-3-(4-fluoro-5-hydroxyazocan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
CID 122547391
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(5-hydroxy-3-methoxyazepan-1-yl)sulfonylbenzamide
CID 118230009
N-(3-chloro-4-fluorophenyl)-3-(4,4-difluoro-5-hydroxyazepan-1-yl)sulfonyl-4-fluorobenzamide
CID 118230185
N-(4-acetylphenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 26665148

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-4-fluoro-3-(4-hydroxy-5-methylazepan-1-yl)sulfonylbenzamide?
The IUPAC name of N-(3,4-difluorophenyl)-4-fluoro-3-(4-hydroxy-5-methylazepan-1-yl)sulfonylbenzamide (CID 118230125) is N-(3,4-difluorophenyl)-4-fluoro-3-(4-hydroxy-5-methylazepan-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-4-fluoro-3-(4-hydroxy-5-methylazepan-1-yl)sulfonylbenzamide?
The canonical SMILES for N-(3,4-difluorophenyl)-4-fluoro-3-(4-hydroxy-5-methylazepan-1-yl)sulfonylbenzamide is CC1CCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(F)c3)ccc2F)CCC1O.
What is the InChIKey of N-(3,4-difluorophenyl)-4-fluoro-3-(4-hydroxy-5-methylazepan-1-yl)sulfonylbenzamide?
The InChIKey is WMHANBBDOQMYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O4S/c1-12-6-8-25(9-7-18(12)26)30(28,29)19-10-13(2-4-16(19)22)20(27)24-14-3-5-15(21)17(23)11-14/h2-5,10-12,18,26H,6-9H2,1H3,(H,24,27).
What are the key properties of N-(3,4-difluorophenyl)-4-fluoro-3-(4-hydroxy-5-methylazepan-1-yl)sulfonylbenzamide?
N-(3,4-difluorophenyl)-4-fluoro-3-(4-hydroxy-5-methylazepan-1-yl)sulfonylbenzamide has a molecular weight of 442.46 g/mol, XLogP of 3.14, 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-(4-hydroxy-5-methylazepan-1-yl)sulfonylbenzamide is sourced from PubChem (CID 118230125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).