N-(3,4-difluorophenyl)-4-fluoro-3-[(3S)-4-fluoro-3-hydroxyazepan-1-yl]sulfonylbenzamide

C19H18F4N2O4S — CID 118229956

IUPACN-(3,4-difluorophenyl)-4-fluoro-3-[(3S)-4-fluoro-3-hydroxyazepan-1-yl]sulfonylbenzamide
SMILESO=C(Nc1ccc(F)c(F)c1)c1ccc(F)c(S(=O)(=O)N2CCCC(F)[C@@H](O)C2)c1
InChIInChI=1S/C19H18F4N2O4S/c20-13-6-4-12(9-16(13)23)24-19(27)11-3-5-15(22)18(8-11)30(28,29)25-7-1-2-14(21)17(26)10-25/h3-6,8-9,14,17,26H,1-2,7,10H2,(H,24,27)/t14?,17-/m0/s1
InChIKeyFVJIMLHCIDYKAI-JRZJBTRGSA-N
MW446.42 g/mol
LogP2.84
Rot. Bonds4

About N-(3,4-difluorophenyl)-4-fluoro-3-[(3S)-4-fluoro-3-hydroxyazepan-1-yl]sulfonylbenzamide

N-(3,4-difluorophenyl)-4-fluoro-3-[(3S)-4-fluoro-3-hydroxyazepan-1-yl]sulfonylbenzamide (PubChem CID 118229956) 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-[(3S)-4-fluoro-3-hydroxyazepan-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-4-fluoro-3-[(3S)-4-fluoro-3-hydroxyazepan-1-yl]sulfonylbenzamide
PubChem CID118229956
Molecular FormulaC19H18F4N2O4S
Molecular Weight446.42 g/mol
Exact Mass446.09
IUPAC NameN-(3,4-difluorophenyl)-4-fluoro-3-[(3S)-4-fluoro-3-hydroxyazepan-1-yl]sulfonylbenzamide
SMILESO=C(Nc1ccc(F)c(F)c1)c1ccc(F)c(S(=O)(=O)N2CCCC(F)[C@@H](O)C2)c1
InChIInChI=1S/C19H18F4N2O4S/c20-13-6-4-12(9-16(13)23)24-19(27)11-3-5-15(22)18(8-11)30(28,29)25-7-1-2-14(21)17(26)10-25/h3-6,8-9,14,17,26H,1-2,7,10H2,(H,24,27)/t14?,17-/m0/s1
InChIKeyFVJIMLHCIDYKAI-JRZJBTRGSA-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)-4-fluoro-3-(3-fluoro-5-hydroxyazepan-1-yl)sulfonylbenzamide
CID 118230130
N-(3,4-difluorophenyl)-3-(3,6-dihydroxyazepan-1-yl)sulfonyl-4-fluorobenzamide
CID 123196073
4-fluoro-3-(4-fluoro-5-hydroxyazocan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
CID 122547391
N-(3,4-difluorophenyl)-4-fluoro-3-(4-hydroxy-5-methylazepan-1-yl)sulfonylbenzamide
CID 118230125
4-fluoro-3-(3-fluoroazepan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
CID 118230075
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(3-hydroxy-4-methoxyazepan-1-yl)sulfonylbenzamide
CID 118229981
3-(3,3-difluoro-4-hydroxypiperidin-1-yl)sulfonyl-N-(3,4-difluorophenyl)-4-fluorobenzamide
CID 118404403
N-(3-chloro-4-fluorophenyl)-3-[(3S,4S)-3-fluoro-4-hydroxyazepan-1-yl]sulfonyl-4-(fluoromethyl)benzamide
CID 118230052
3-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide
CID 146301309
4-fluoro-N-(4-fluorophenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 26594011
3-(3,3-difluoro-4-hydroxyazepan-1-yl)sulfonyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide
CID 118230180
N-(3,4-difluorophenyl)-7-(3-fluoro-4-hydroxypiperidin-1-yl)sulfonyl-3H-benzimidazole-5-carboxamide;N-(3,4-difluorophenyl)-7-(3-fluoro-4-hydroxypyrrolidin-1-yl)sulfonyl-3H-benzimidazole-5-carboxamide;N-(3,4-difluorophenyl)-7-(3-hydroxyazetidin-1-yl)sulfonyl-3H-benzimidazole-5-carboxamide
CID 161226301

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-4-fluoro-3-[(3S)-4-fluoro-3-hydroxyazepan-1-yl]sulfonylbenzamide?
The IUPAC name of N-(3,4-difluorophenyl)-4-fluoro-3-[(3S)-4-fluoro-3-hydroxyazepan-1-yl]sulfonylbenzamide (CID 118229956) is N-(3,4-difluorophenyl)-4-fluoro-3-[(3S)-4-fluoro-3-hydroxyazepan-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-4-fluoro-3-[(3S)-4-fluoro-3-hydroxyazepan-1-yl]sulfonylbenzamide?
The canonical SMILES for N-(3,4-difluorophenyl)-4-fluoro-3-[(3S)-4-fluoro-3-hydroxyazepan-1-yl]sulfonylbenzamide is O=C(Nc1ccc(F)c(F)c1)c1ccc(F)c(S(=O)(=O)N2CCCC(F)[C@@H](O)C2)c1.
What is the InChIKey of N-(3,4-difluorophenyl)-4-fluoro-3-[(3S)-4-fluoro-3-hydroxyazepan-1-yl]sulfonylbenzamide?
The InChIKey is FVJIMLHCIDYKAI-JRZJBTRGSA-N. The full InChI is InChI=1S/C19H18F4N2O4S/c20-13-6-4-12(9-16(13)23)24-19(27)11-3-5-15(22)18(8-11)30(28,29)25-7-1-2-14(21)17(26)10-25/h3-6,8-9,14,17,26H,1-2,7,10H2,(H,24,27)/t14?,17-/m0/s1.
What are the key properties of N-(3,4-difluorophenyl)-4-fluoro-3-[(3S)-4-fluoro-3-hydroxyazepan-1-yl]sulfonylbenzamide?
N-(3,4-difluorophenyl)-4-fluoro-3-[(3S)-4-fluoro-3-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-[(3S)-4-fluoro-3-hydroxyazepan-1-yl]sulfonylbenzamide is sourced from PubChem (CID 118229956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).