[(2R,3S)-3-(2,5-difluorophenyl)-2-methyl-3-(4-methylphenyl)sulfonylpropyl] 4-(2-hydroxyethyl)piperidine-1-carboxylate

C25H31F2NO5S — CID 142263440

IUPAC[(2R,3S)-3-(2,5-difluorophenyl)-2-methyl-3-(4-methylphenyl)sulfonylpropyl] 4-(2-hydroxyethyl)piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)[C@H](c2cc(F)ccc2F)[C@H](C)COC(=O)N2CCC(CCO)CC2)cc1
InChIInChI=1S/C25H31F2NO5S/c1-17-3-6-21(7-4-17)34(31,32)24(22-15-20(26)5-8-23(22)27)18(2)16-33-25(30)28-12-9-19(10-13-28)11-14-29/h3-8,15,18-19,24,29H,9-14,16H2,1-2H3/t18-,24+/m1/s1
InChIKeyGASSSGPOHLFWAW-KOSHJBKYSA-N
MW495.59 g/mol
LogP4.66
Rot. Bonds8

About [(2R,3S)-3-(2,5-difluorophenyl)-2-methyl-3-(4-methylphenyl)sulfonylpropyl] 4-(2-hydroxyethyl)piperidine-1-carboxylate

[(2R,3S)-3-(2,5-difluorophenyl)-2-methyl-3-(4-methylphenyl)sulfonylpropyl] 4-(2-hydroxyethyl)piperidine-1-carboxylate (PubChem CID 142263440) has the molecular formula C25H31F2NO5S and a molecular weight of 495.59 g/mol. Its IUPAC name is [(2R,3S)-3-(2,5-difluorophenyl)-2-methyl-3-(4-methylphenyl)sulfonylpropyl] 4-(2-hydroxyethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Name[(2R,3S)-3-(2,5-difluorophenyl)-2-methyl-3-(4-methylphenyl)sulfonylpropyl] 4-(2-hydroxyethyl)piperidine-1-carboxylate
PubChem CID142263440
Molecular FormulaC25H31F2NO5S
Molecular Weight495.59 g/mol
Exact Mass495.19
IUPAC Name[(2R,3S)-3-(2,5-difluorophenyl)-2-methyl-3-(4-methylphenyl)sulfonylpropyl] 4-(2-hydroxyethyl)piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)[C@H](c2cc(F)ccc2F)[C@H](C)COC(=O)N2CCC(CCO)CC2)cc1
InChIInChI=1S/C25H31F2NO5S/c1-17-3-6-21(7-4-17)34(31,32)24(22-15-20(26)5-8-23(22)27)18(2)16-33-25(30)28-12-9-19(10-13-28)11-14-29/h3-8,15,18-19,24,29H,9-14,16H2,1-2H3/t18-,24+/m1/s1
InChIKeyGASSSGPOHLFWAW-KOSHJBKYSA-N
XLogP4.66
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.59
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-(2,5-difluorophenyl)-2-methyl-3-(4-methylphenyl)sulfonylpropyl] 4-(2-hydroxyethyl)piperidine-1-carboxylate?
The IUPAC name of [(2R,3S)-3-(2,5-difluorophenyl)-2-methyl-3-(4-methylphenyl)sulfonylpropyl] 4-(2-hydroxyethyl)piperidine-1-carboxylate (CID 142263440) is [(2R,3S)-3-(2,5-difluorophenyl)-2-methyl-3-(4-methylphenyl)sulfonylpropyl] 4-(2-hydroxyethyl)piperidine-1-carboxylate.
What is the SMILES notation for [(2R,3S)-3-(2,5-difluorophenyl)-2-methyl-3-(4-methylphenyl)sulfonylpropyl] 4-(2-hydroxyethyl)piperidine-1-carboxylate?
The canonical SMILES for [(2R,3S)-3-(2,5-difluorophenyl)-2-methyl-3-(4-methylphenyl)sulfonylpropyl] 4-(2-hydroxyethyl)piperidine-1-carboxylate is Cc1ccc(S(=O)(=O)[C@H](c2cc(F)ccc2F)[C@H](C)COC(=O)N2CCC(CCO)CC2)cc1.
What is the InChIKey of [(2R,3S)-3-(2,5-difluorophenyl)-2-methyl-3-(4-methylphenyl)sulfonylpropyl] 4-(2-hydroxyethyl)piperidine-1-carboxylate?
The InChIKey is GASSSGPOHLFWAW-KOSHJBKYSA-N. The full InChI is InChI=1S/C25H31F2NO5S/c1-17-3-6-21(7-4-17)34(31,32)24(22-15-20(26)5-8-23(22)27)18(2)16-33-25(30)28-12-9-19(10-13-28)11-14-29/h3-8,15,18-19,24,29H,9-14,16H2,1-2H3/t18-,24+/m1/s1.
What are the key properties of [(2R,3S)-3-(2,5-difluorophenyl)-2-methyl-3-(4-methylphenyl)sulfonylpropyl] 4-(2-hydroxyethyl)piperidine-1-carboxylate?
[(2R,3S)-3-(2,5-difluorophenyl)-2-methyl-3-(4-methylphenyl)sulfonylpropyl] 4-(2-hydroxyethyl)piperidine-1-carboxylate has a molecular weight of 495.59 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-(2,5-difluorophenyl)-2-methyl-3-(4-methylphenyl)sulfonylpropyl] 4-(2-hydroxyethyl)piperidine-1-carboxylate is sourced from PubChem (CID 142263440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).