(1R)-5-[4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]cyclohexyl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylic acid

C20H27FN2O5S — CID 70981860

IUPAC(1R)-5-[4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]cyclohexyl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylic acid
SMILESCS(=O)(=O)c1ccc(OCC2CCC(N3CCN(C(=O)O)[C@@H]4CC43)CC2)c(F)c1
InChIInChI=1S/C20H27FN2O5S/c1-29(26,27)15-6-7-19(16(21)10-15)28-12-13-2-4-14(5-3-13)22-8-9-23(20(24)25)18-11-17(18)22/h6-7,10,13-14,17-18H,2-5,8-9,11-12H2,1H3,(H,24,25)/t13?,14?,17?,18-/m1/s1
InChIKeyVUHJDEBISBSUKH-AASIRDQLSA-N
MW426.51 g/mol
LogP2.60
Rot. Bonds5

About (1R)-5-[4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]cyclohexyl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylic acid

(1R)-5-[4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]cyclohexyl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylic acid (PubChem CID 70981860) has the molecular formula C20H27FN2O5S and a molecular weight of 426.51 g/mol. Its IUPAC name is (1R)-5-[4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]cyclohexyl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R)-5-[4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]cyclohexyl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylic acid
PubChem CID70981860
Molecular FormulaC20H27FN2O5S
Molecular Weight426.51 g/mol
Exact Mass426.16
IUPAC Name(1R)-5-[4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]cyclohexyl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylic acid
SMILESCS(=O)(=O)c1ccc(OCC2CCC(N3CCN(C(=O)O)[C@@H]4CC43)CC2)c(F)c1
InChIInChI=1S/C20H27FN2O5S/c1-29(26,27)15-6-7-19(16(21)10-15)28-12-13-2-4-14(5-3-13)22-8-9-23(20(24)25)18-11-17(18)22/h6-7,10,13-14,17-18H,2-5,8-9,11-12H2,1H3,(H,24,25)/t13?,14?,17?,18-/m1/s1
InChIKeyVUHJDEBISBSUKH-AASIRDQLSA-N
XLogP2.60
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R)-5-[4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]cyclohexyl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylic acid with MolForge

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Related Compounds

[1-(trifluoromethyl)cyclobutyl] 4-[4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]cyclohexyl]piperazine-1-carboxylate
CID 70674787
5-chloro-2-[4-[4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]cyclohexyl]piperazin-1-yl]pyrimidine
CID 66561979
tert-butyl 4-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate
CID 24993711
4-(cyclohexylmethoxy)-3-fluorobenzenesulfonamide
CID 43164449
4-(cyclobutylmethoxy)-3-[2-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 91599134
tert-butyl 3-[[2-fluoro-4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]methyl]azetidine-1-carboxylate
CID 142712725
1-[3-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidin-1-yl]-2-methylpropan-1-one
CID 142712788
4-[4-[2-(cyclopropylmethoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]-2,3-difluorobenzonitrile
CID 69291151
3-(cyclopropylmethoxy)-1-(4-ethoxy-3-fluorophenyl)sulfonylpyrrolidine
CID 121197743
4-[[4-(cyclopropylmethoxy)-3-fluorophenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid
CID 91937417
5-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-1-methylpyridin-2-one
CID 118022228
2-bromo-1-(cyclopropylmethoxy)-4-methylsulfonylbenzene;bromomethylcyclopropane;2-bromo-4-methylsulfonylphenol;methane
CID 163515551

Frequently Asked Questions

What is the IUPAC name of (1R)-5-[4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]cyclohexyl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylic acid?
The IUPAC name of (1R)-5-[4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]cyclohexyl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylic acid (CID 70981860) is (1R)-5-[4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]cyclohexyl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylic acid.
What is the SMILES notation for (1R)-5-[4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]cyclohexyl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylic acid?
The canonical SMILES for (1R)-5-[4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]cyclohexyl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylic acid is CS(=O)(=O)c1ccc(OCC2CCC(N3CCN(C(=O)O)[C@@H]4CC43)CC2)c(F)c1.
What is the InChIKey of (1R)-5-[4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]cyclohexyl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylic acid?
The InChIKey is VUHJDEBISBSUKH-AASIRDQLSA-N. The full InChI is InChI=1S/C20H27FN2O5S/c1-29(26,27)15-6-7-19(16(21)10-15)28-12-13-2-4-14(5-3-13)22-8-9-23(20(24)25)18-11-17(18)22/h6-7,10,13-14,17-18H,2-5,8-9,11-12H2,1H3,(H,24,25)/t13?,14?,17?,18-/m1/s1.
What are the key properties of (1R)-5-[4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]cyclohexyl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylic acid?
(1R)-5-[4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]cyclohexyl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylic acid has a molecular weight of 426.51 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-5-[4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]cyclohexyl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylic acid is sourced from PubChem (CID 70981860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).