[1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-(2-hydroxyethyl)piperazine-1-carboxylate

C27H32ClF2N3O5S — CID 11851431

IUPAC[1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-(2-hydroxyethyl)piperazine-1-carboxylate
SMILESO=C(OC1([C@H]2CCC[C@@H](c3cc(F)cc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCN(CCO)CC1
InChIInChI=1S/C27H32ClF2N3O5S/c28-20-4-6-23(7-5-20)39(36,37)33-24(19-16-21(29)18-22(30)17-19)2-1-3-25(33)27(8-9-27)38-26(35)32-12-10-31(11-13-32)14-15-34/h4-7,16-18,24-25,34H,1-3,8-15H2/t24-,25+/m0/s1
InChIKeyKKKLWLSGVSXCDO-LOSJGSFVSA-N
MW584.09 g/mol
LogP4.18
Rot. Bonds7

About [1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-(2-hydroxyethyl)piperazine-1-carboxylate

[1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-(2-hydroxyethyl)piperazine-1-carboxylate (PubChem CID 11851431) has the molecular formula C27H32ClF2N3O5S and a molecular weight of 584.09 g/mol. Its IUPAC name is [1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-(2-hydroxyethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-(2-hydroxyethyl)piperazine-1-carboxylate
PubChem CID11851431
Molecular FormulaC27H32ClF2N3O5S
Molecular Weight584.09 g/mol
Exact Mass583.17
IUPAC Name[1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-(2-hydroxyethyl)piperazine-1-carboxylate
SMILESO=C(OC1([C@H]2CCC[C@@H](c3cc(F)cc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCN(CCO)CC1
InChIInChI=1S/C27H32ClF2N3O5S/c28-20-4-6-23(7-5-20)39(36,37)33-24(19-16-21(29)18-22(30)17-19)2-1-3-25(33)27(8-9-27)38-26(35)32-12-10-31(11-13-32)14-15-34/h4-7,16-18,24-25,34H,1-3,8-15H2/t24-,25+/m0/s1
InChIKeyKKKLWLSGVSXCDO-LOSJGSFVSA-N
XLogP4.18
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.09
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-(2-hydroxyethyl)piperazine-1-carboxylate?
The IUPAC name of [1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-(2-hydroxyethyl)piperazine-1-carboxylate (CID 11851431) is [1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-(2-hydroxyethyl)piperazine-1-carboxylate.
What is the SMILES notation for [1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-(2-hydroxyethyl)piperazine-1-carboxylate?
The canonical SMILES for [1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-(2-hydroxyethyl)piperazine-1-carboxylate is O=C(OC1([C@H]2CCC[C@@H](c3cc(F)cc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCN(CCO)CC1.
What is the InChIKey of [1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-(2-hydroxyethyl)piperazine-1-carboxylate?
The InChIKey is KKKLWLSGVSXCDO-LOSJGSFVSA-N. The full InChI is InChI=1S/C27H32ClF2N3O5S/c28-20-4-6-23(7-5-20)39(36,37)33-24(19-16-21(29)18-22(30)17-19)2-1-3-25(33)27(8-9-27)38-26(35)32-12-10-31(11-13-32)14-15-34/h4-7,16-18,24-25,34H,1-3,8-15H2/t24-,25+/m0/s1.
What are the key properties of [1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-(2-hydroxyethyl)piperazine-1-carboxylate?
[1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-(2-hydroxyethyl)piperazine-1-carboxylate has a molecular weight of 584.09 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-(2-hydroxyethyl)piperazine-1-carboxylate is sourced from PubChem (CID 11851431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).