4-(azetidin-3-ylmethoxy)-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide;1-methylsulfonyl-4-(1-phenylpropyl)benzene;molecular hydrogen

C31H39FN2O6S2 — CID 144850623

IUPAC4-(azetidin-3-ylmethoxy)-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide;1-methylsulfonyl-4-(1-phenylpropyl)benzene;molecular hydrogen
SMILESCCC(c1ccccc1)c1ccc(S(C)(=O)=O)cc1.CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CNC2)cc1F.[H][H]
InChIInChI=1S/C16H18O2S.C15H19FN2O4S.H2/c1-3-16(13-7-5-4-6-8-13)14-9-11-15(12-10-14)19(2,17)18;1-23(20,21)18-15(19)12-4-11(10-2-3-10)14(5-13(12)16)22-8-9-6-17-7-9;/h4-12,16H,3H2,1-2H3;4-5,9-10,17H,2-3,6-8H2,1H3,(H,18,19);1H
InChIKeyZPCQGWKRQSUHEG-UHFFFAOYSA-N
MW618.79 g/mol
LogP4.87
Rot. Bonds10

About 4-(azetidin-3-ylmethoxy)-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide;1-methylsulfonyl-4-(1-phenylpropyl)benzene;molecular hydrogen

4-(azetidin-3-ylmethoxy)-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide;1-methylsulfonyl-4-(1-phenylpropyl)benzene;molecular hydrogen (PubChem CID 144850623) has the molecular formula C31H39FN2O6S2 and a molecular weight of 618.79 g/mol. Its IUPAC name is 4-(azetidin-3-ylmethoxy)-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide;1-methylsulfonyl-4-(1-phenylpropyl)benzene;molecular hydrogen.

Molecular Properties

Compound Name4-(azetidin-3-ylmethoxy)-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide;1-methylsulfonyl-4-(1-phenylpropyl)benzene;molecular hydrogen
PubChem CID144850623
Molecular FormulaC31H39FN2O6S2
Molecular Weight618.79 g/mol
Exact Mass618.22
IUPAC Name4-(azetidin-3-ylmethoxy)-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide;1-methylsulfonyl-4-(1-phenylpropyl)benzene;molecular hydrogen
SMILESCCC(c1ccccc1)c1ccc(S(C)(=O)=O)cc1.CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CNC2)cc1F.[H][H]
InChIInChI=1S/C16H18O2S.C15H19FN2O4S.H2/c1-3-16(13-7-5-4-6-8-13)14-9-11-15(12-10-14)19(2,17)18;1-23(20,21)18-15(19)12-4-11(10-2-3-10)14(5-13(12)16)22-8-9-6-17-7-9;/h4-12,16H,3H2,1-2H3;4-5,9-10,17H,2-3,6-8H2,1H3,(H,18,19);1H
InChIKeyZPCQGWKRQSUHEG-UHFFFAOYSA-N
XLogP4.87
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.79
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-cyclopropyl-2-fluoro-4-[[1-[(S)-(4-fluorophenyl)-phenylmethyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide
CID 118111117
5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[(S)-phenyl(pyridin-4-yl)methyl]azetidin-3-yl]methoxy]benzamide;molecular hydrogen
CID 144850521
5-cyclopropyl-2-fluoro-4-[[1-[(S)-(2-fluorophenyl)-phenylmethyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide
CID 118111227
5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[(S)-phenyl(pyridin-2-yl)methyl]azetidin-3-yl]methoxy]benzamide
CID 118111060
5-cyclopropyl-2-fluoro-4-[(4-methylcyclohexyl)methoxy]-N-methylsulfonylbenzamide
CID 91809419
4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-N-ethylsulfonyl-2-fluorobenzamide
CID 86703781
4-(azetidin-3-ylmethoxy)-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide;4-[(1S)-1-phenylethyl]benzonitrile
CID 144850254
4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 90015792
4-[(1-benzhydryl-3-fluoroazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118120513
4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluoro-N-(2-methoxyethylsulfonyl)benzamide
CID 118120319
5-cyclopropyl-4-[[(5R)-8-[(1R)-1-(3,5-dichlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
CID 144850234
5-cyclopropyl-4-[[(1R,5S)-8-[(1R)-1-(3,5-dichlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
CID 118120409

Frequently Asked Questions

What is the IUPAC name of 4-(azetidin-3-ylmethoxy)-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide;1-methylsulfonyl-4-(1-phenylpropyl)benzene;molecular hydrogen?
The IUPAC name of 4-(azetidin-3-ylmethoxy)-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide;1-methylsulfonyl-4-(1-phenylpropyl)benzene;molecular hydrogen (CID 144850623) is 4-(azetidin-3-ylmethoxy)-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide;1-methylsulfonyl-4-(1-phenylpropyl)benzene;molecular hydrogen.
What is the SMILES notation for 4-(azetidin-3-ylmethoxy)-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide;1-methylsulfonyl-4-(1-phenylpropyl)benzene;molecular hydrogen?
The canonical SMILES for 4-(azetidin-3-ylmethoxy)-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide;1-methylsulfonyl-4-(1-phenylpropyl)benzene;molecular hydrogen is CCC(c1ccccc1)c1ccc(S(C)(=O)=O)cc1.CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CNC2)cc1F.[H][H].
What is the InChIKey of 4-(azetidin-3-ylmethoxy)-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide;1-methylsulfonyl-4-(1-phenylpropyl)benzene;molecular hydrogen?
The InChIKey is ZPCQGWKRQSUHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2S.C15H19FN2O4S.H2/c1-3-16(13-7-5-4-6-8-13)14-9-11-15(12-10-14)19(2,17)18;1-23(20,21)18-15(19)12-4-11(10-2-3-10)14(5-13(12)16)22-8-9-6-17-7-9;/h4-12,16H,3H2,1-2H3;4-5,9-10,17H,2-3,6-8H2,1H3,(H,18,19);1H.
What are the key properties of 4-(azetidin-3-ylmethoxy)-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide;1-methylsulfonyl-4-(1-phenylpropyl)benzene;molecular hydrogen?
4-(azetidin-3-ylmethoxy)-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide;1-methylsulfonyl-4-(1-phenylpropyl)benzene;molecular hydrogen has a molecular weight of 618.79 g/mol, XLogP of 4.87, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-3-ylmethoxy)-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide;1-methylsulfonyl-4-(1-phenylpropyl)benzene;molecular hydrogen is sourced from PubChem (CID 144850623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).