[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate

C22H31FN2O5S — CID 41070809

IUPAC[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
SMILESCC1CCC[C@@H](NC(=O)COC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)[C@@H]1C
InChIInChI=1S/C22H31FN2O5S/c1-15-7-6-8-19(16(15)2)24-21(26)14-30-22(27)17-9-10-18(23)20(13-17)31(28,29)25-11-4-3-5-12-25/h9-10,13,15-16,19H,3-8,11-12,14H2,1-2H3,(H,24,26)/t15?,16-,19-/m1/s1
InChIKeyJFYUVRLYLYNOJF-HFLHWUEFSA-N
MW454.56 g/mol
LogP3.10
Rot. Bonds6

About [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate

[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate (PubChem CID 41070809) has the molecular formula C22H31FN2O5S and a molecular weight of 454.56 g/mol. Its IUPAC name is [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
PubChem CID41070809
Molecular FormulaC22H31FN2O5S
Molecular Weight454.56 g/mol
Exact Mass454.19
IUPAC Name[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
SMILESCC1CCC[C@@H](NC(=O)COC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)[C@@H]1C
InChIInChI=1S/C22H31FN2O5S/c1-15-7-6-8-19(16(15)2)24-21(26)14-30-22(27)17-9-10-18(23)20(13-17)31(28,29)25-11-4-3-5-12-25/h9-10,13,15-16,19H,3-8,11-12,14H2,1-2H3,(H,24,26)/t15?,16-,19-/m1/s1
InChIKeyJFYUVRLYLYNOJF-HFLHWUEFSA-N
XLogP3.10
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 23828402
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2568502
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 41070587
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 5162087
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 41056658
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 41070610
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 41166521
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 11917143
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 16528973
[2-(cyclooctylamino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 4009487
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 27010595
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 41070596

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate (CID 41070809) is [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate is CC1CCC[C@@H](NC(=O)COC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)[C@@H]1C.
What is the InChIKey of [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is JFYUVRLYLYNOJF-HFLHWUEFSA-N. The full InChI is InChI=1S/C22H31FN2O5S/c1-15-7-6-8-19(16(15)2)24-21(26)14-30-22(27)17-9-10-18(23)20(13-17)31(28,29)25-11-4-3-5-12-25/h9-10,13,15-16,19H,3-8,11-12,14H2,1-2H3,(H,24,26)/t15?,16-,19-/m1/s1.
What are the key properties of [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate?
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 454.56 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 41070809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).