[1-[(2R,6S)-1-(2-chloro-4-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] thiomorpholine-4-carboxylate

C25H27ClF2N2O4S2 — CID 24770274

IUPAC[1-[(2R,6S)-1-(2-chloro-4-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] thiomorpholine-4-carboxylate
SMILESO=C(OC1([C@H]2CCC[C@@H](c3cccc(F)c3)N2S(=O)(=O)c2ccc(F)cc2Cl)CC1)N1CCSCC1
InChIInChI=1S/C25H27ClF2N2O4S2/c26-20-16-19(28)7-8-22(20)36(32,33)30-21(17-3-1-4-18(27)15-17)5-2-6-23(30)25(9-10-25)34-24(31)29-11-13-35-14-12-29/h1,3-4,7-8,15-16,21,23H,2,5-6,9-14H2/t21-,23+/m0/s1
InChIKeyHJJNQFVRUZVENO-JTHBVZDNSA-N
MW557.08 g/mol
LogP5.62
Rot. Bonds5

About [1-[(2R,6S)-1-(2-chloro-4-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] thiomorpholine-4-carboxylate

[1-[(2R,6S)-1-(2-chloro-4-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] thiomorpholine-4-carboxylate (PubChem CID 24770274) has the molecular formula C25H27ClF2N2O4S2 and a molecular weight of 557.08 g/mol. Its IUPAC name is [1-[(2R,6S)-1-(2-chloro-4-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] thiomorpholine-4-carboxylate.

Molecular Properties

Compound Name[1-[(2R,6S)-1-(2-chloro-4-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] thiomorpholine-4-carboxylate
PubChem CID24770274
Molecular FormulaC25H27ClF2N2O4S2
Molecular Weight557.08 g/mol
Exact Mass556.11
IUPAC Name[1-[(2R,6S)-1-(2-chloro-4-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] thiomorpholine-4-carboxylate
SMILESO=C(OC1([C@H]2CCC[C@@H](c3cccc(F)c3)N2S(=O)(=O)c2ccc(F)cc2Cl)CC1)N1CCSCC1
InChIInChI=1S/C25H27ClF2N2O4S2/c26-20-16-19(28)7-8-22(20)36(32,33)30-21(17-3-1-4-18(27)15-17)5-2-6-23(30)25(9-10-25)34-24(31)29-11-13-35-14-12-29/h1,3-4,7-8,15-16,21,23H,2,5-6,9-14H2/t21-,23+/m0/s1
InChIKeyHJJNQFVRUZVENO-JTHBVZDNSA-N
XLogP5.62
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.08
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[(2R,6S)-1-(4-chloro-2-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate
CID 24770016
[1-[(2R,6S)-1-(4-chloro-2-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate
CID 24770709
[1-[(2R,6S)-1-(3,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-acetylpiperazine-1-carboxylate
CID 24770778
[1-[(2R,6S)-1-(2,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 3-acetamidopyrrolidine-1-carboxylate
CID 24769818
[1-[(2R,6S)-1-(4-chloro-2-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 2-(2-hydroxyethyl)piperidine-1-carboxylate
CID 24769957
[1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-carbamoyl-4-piperidin-1-ylpiperidine-1-carboxylate
CID 58850147
[1-[(2R,6S)-1-(2,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] N-ethyl-N-(pyridin-4-ylmethyl)carbamate
CID 24769951
[1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(5-fluoro-3-pyridinyl)piperidin-2-yl]cyclopropyl] 4-methyl-4-piperidin-1-ylpiperidine-1-carboxylate
CID 58932381
[(2R,6S)-6-(3-fluorophenyl)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate
CID 10239441
(1R,5S)-8-(2-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-one
CID 124741429
[1-[1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 11497363
4-O-tert-butyl 1-O-[[(2R,6S)-6-(3-fluorophenyl)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methyl] 2-methylpiperazine-1,4-dicarboxylate
CID 71192369

Frequently Asked Questions

What is the IUPAC name of [1-[(2R,6S)-1-(2-chloro-4-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] thiomorpholine-4-carboxylate?
The IUPAC name of [1-[(2R,6S)-1-(2-chloro-4-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] thiomorpholine-4-carboxylate (CID 24770274) is [1-[(2R,6S)-1-(2-chloro-4-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] thiomorpholine-4-carboxylate.
What is the SMILES notation for [1-[(2R,6S)-1-(2-chloro-4-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] thiomorpholine-4-carboxylate?
The canonical SMILES for [1-[(2R,6S)-1-(2-chloro-4-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] thiomorpholine-4-carboxylate is O=C(OC1([C@H]2CCC[C@@H](c3cccc(F)c3)N2S(=O)(=O)c2ccc(F)cc2Cl)CC1)N1CCSCC1.
What is the InChIKey of [1-[(2R,6S)-1-(2-chloro-4-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] thiomorpholine-4-carboxylate?
The InChIKey is HJJNQFVRUZVENO-JTHBVZDNSA-N. The full InChI is InChI=1S/C25H27ClF2N2O4S2/c26-20-16-19(28)7-8-22(20)36(32,33)30-21(17-3-1-4-18(27)15-17)5-2-6-23(30)25(9-10-25)34-24(31)29-11-13-35-14-12-29/h1,3-4,7-8,15-16,21,23H,2,5-6,9-14H2/t21-,23+/m0/s1.
What are the key properties of [1-[(2R,6S)-1-(2-chloro-4-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] thiomorpholine-4-carboxylate?
[1-[(2R,6S)-1-(2-chloro-4-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] thiomorpholine-4-carboxylate has a molecular weight of 557.08 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R,6S)-1-(2-chloro-4-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] thiomorpholine-4-carboxylate is sourced from PubChem (CID 24770274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).