5-cyclopropyl-N-ethylsulfinyl-2-fluoro-4-[(3-methylazetidin-3-yl)methoxy]benzamide;1,3-dichloro-5-ethylbenzene

C25H31Cl2FN2O3S — CID 144850110

IUPAC5-cyclopropyl-N-ethylsulfinyl-2-fluoro-4-[(3-methylazetidin-3-yl)methoxy]benzamide;1,3-dichloro-5-ethylbenzene
SMILESCCS(=O)NC(=O)c1cc(C2CC2)c(OCC2(C)CNC2)cc1F.CCc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H23FN2O3S.C8H8Cl2/c1-3-24(22)20-16(21)13-6-12(11-4-5-11)15(7-14(13)18)23-10-17(2)8-19-9-17;1-2-6-3-7(9)5-8(10)4-6/h6-7,11,19H,3-5,8-10H2,1-2H3,(H,20,21);3-5H,2H2,1H3
InChIKeyBMYYOTVAYRJFAT-UHFFFAOYSA-N
MW529.51 g/mol
LogP5.66
Rot. Bonds8

About 5-cyclopropyl-N-ethylsulfinyl-2-fluoro-4-[(3-methylazetidin-3-yl)methoxy]benzamide;1,3-dichloro-5-ethylbenzene

5-cyclopropyl-N-ethylsulfinyl-2-fluoro-4-[(3-methylazetidin-3-yl)methoxy]benzamide;1,3-dichloro-5-ethylbenzene (PubChem CID 144850110) has the molecular formula C25H31Cl2FN2O3S and a molecular weight of 529.51 g/mol. Its IUPAC name is 5-cyclopropyl-N-ethylsulfinyl-2-fluoro-4-[(3-methylazetidin-3-yl)methoxy]benzamide;1,3-dichloro-5-ethylbenzene.

Molecular Properties

Compound Name5-cyclopropyl-N-ethylsulfinyl-2-fluoro-4-[(3-methylazetidin-3-yl)methoxy]benzamide;1,3-dichloro-5-ethylbenzene
PubChem CID144850110
Molecular FormulaC25H31Cl2FN2O3S
Molecular Weight529.51 g/mol
Exact Mass528.14
IUPAC Name5-cyclopropyl-N-ethylsulfinyl-2-fluoro-4-[(3-methylazetidin-3-yl)methoxy]benzamide;1,3-dichloro-5-ethylbenzene
SMILESCCS(=O)NC(=O)c1cc(C2CC2)c(OCC2(C)CNC2)cc1F.CCc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H23FN2O3S.C8H8Cl2/c1-3-24(22)20-16(21)13-6-12(11-4-5-11)15(7-14(13)18)23-10-17(2)8-19-9-17;1-2-6-3-7(9)5-8(10)4-6/h6-7,11,19H,3-5,8-10H2,1-2H3,(H,20,21);3-5H,2H2,1H3
InChIKeyBMYYOTVAYRJFAT-UHFFFAOYSA-N
XLogP5.66
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.51
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 5-cyclopropyl-2-fluoro-4-[(3-methylazetidin-3-yl)methoxy]benzoate
CID 118353600
5-cyclopropyl-N-cyclopropylsulfinyl-2-fluoro-4-[(6-methylspiro[2.5]octan-6-yl)methoxy]benzamide
CID 123451013
5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]-3-methylazetidin-3-yl]methoxy]-N-ethylsulfonyl-2-fluorobenzamide
CID 118111050
5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2-methoxyethyl]-4-methylpiperidin-4-yl]methoxy]-2-fluoro-N-methylsulfanylbenzamide
CID 144850757
5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2-methoxyethyl]-4-methylpiperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
CID 118111413
5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)ethyl]-1-ethylsulfonyl-3-methylazetidin-1-ium-3-yl]methoxy]-2-fluorobenzoic acid
CID 118353700
N-(azetidin-1-ylsulfinyl)-5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzamide
CID 144850315
5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-methyl-4-(trifluoromethyl)cyclohexyl]methoxy]benzamide
CID 90025410
[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]-4-methylpiperidin-4-yl]methoxy]-2-fluorophenyl]-(3-fluoropyrrolidin-1-yl)methanone;[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]-4-methylpiperidin-4-yl]methoxy]-2-fluorophenyl]-(3-fluoropyrrolidin-1-yl)methanone;formic acid
CID 144996034
benzene;[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]-3-methylazetidin-3-yl]methoxy]-2-fluorophenyl]-(3-methylpyrrolidin-1-yl)methanone;ethane;formic acid
CID 144996317
4-(1-adamantylmethoxy)-5-cyclopropyl-N-(1-ethylcyclopropyl)-2-fluorobenzamide
CID 160780008
(2S)-2-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]amino]propanoic acid
CID 118648929

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-ethylsulfinyl-2-fluoro-4-[(3-methylazetidin-3-yl)methoxy]benzamide;1,3-dichloro-5-ethylbenzene?
The IUPAC name of 5-cyclopropyl-N-ethylsulfinyl-2-fluoro-4-[(3-methylazetidin-3-yl)methoxy]benzamide;1,3-dichloro-5-ethylbenzene (CID 144850110) is 5-cyclopropyl-N-ethylsulfinyl-2-fluoro-4-[(3-methylazetidin-3-yl)methoxy]benzamide;1,3-dichloro-5-ethylbenzene.
What is the SMILES notation for 5-cyclopropyl-N-ethylsulfinyl-2-fluoro-4-[(3-methylazetidin-3-yl)methoxy]benzamide;1,3-dichloro-5-ethylbenzene?
The canonical SMILES for 5-cyclopropyl-N-ethylsulfinyl-2-fluoro-4-[(3-methylazetidin-3-yl)methoxy]benzamide;1,3-dichloro-5-ethylbenzene is CCS(=O)NC(=O)c1cc(C2CC2)c(OCC2(C)CNC2)cc1F.CCc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 5-cyclopropyl-N-ethylsulfinyl-2-fluoro-4-[(3-methylazetidin-3-yl)methoxy]benzamide;1,3-dichloro-5-ethylbenzene?
The InChIKey is BMYYOTVAYRJFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O3S.C8H8Cl2/c1-3-24(22)20-16(21)13-6-12(11-4-5-11)15(7-14(13)18)23-10-17(2)8-19-9-17;1-2-6-3-7(9)5-8(10)4-6/h6-7,11,19H,3-5,8-10H2,1-2H3,(H,20,21);3-5H,2H2,1H3.
What are the key properties of 5-cyclopropyl-N-ethylsulfinyl-2-fluoro-4-[(3-methylazetidin-3-yl)methoxy]benzamide;1,3-dichloro-5-ethylbenzene?
5-cyclopropyl-N-ethylsulfinyl-2-fluoro-4-[(3-methylazetidin-3-yl)methoxy]benzamide;1,3-dichloro-5-ethylbenzene has a molecular weight of 529.51 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-ethylsulfinyl-2-fluoro-4-[(3-methylazetidin-3-yl)methoxy]benzamide;1,3-dichloro-5-ethylbenzene is sourced from PubChem (CID 144850110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).