[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(2-fluorophenyl)piperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate

C29H37ClFN3O4S — CID 10175216

IUPAC[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(2-fluorophenyl)piperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate
SMILESO=C(OC[C@H]1CCC[C@@H](c2ccccc2F)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C29H37ClFN3O4S/c30-22-13-15-25(16-14-22)39(36,37)34-24(9-6-12-28(34)26-10-4-5-11-27(26)31)21-38-29(35)33-19-17-32(18-20-33)23-7-2-1-3-8-23/h4-5,10-11,13-16,23-24,28H,1-3,6-9,12,17-21H2/t24-,28+/m1/s1
InChIKeyPIUIWUNTOBSJLS-YWEHKCAJSA-N
MW578.15 g/mol
LogP5.85
Rot. Bonds6

About [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(2-fluorophenyl)piperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate

[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(2-fluorophenyl)piperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate (PubChem CID 10175216) has the molecular formula C29H37ClFN3O4S and a molecular weight of 578.15 g/mol. Its IUPAC name is [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(2-fluorophenyl)piperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(2-fluorophenyl)piperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate
PubChem CID10175216
Molecular FormulaC29H37ClFN3O4S
Molecular Weight578.15 g/mol
Exact Mass577.22
IUPAC Name[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(2-fluorophenyl)piperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate
SMILESO=C(OC[C@H]1CCC[C@@H](c2ccccc2F)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C29H37ClFN3O4S/c30-22-13-15-25(16-14-22)39(36,37)34-24(9-6-12-28(34)26-10-4-5-11-27(26)31)21-38-29(35)33-19-17-32(18-20-33)23-7-2-1-3-8-23/h4-5,10-11,13-16,23-24,28H,1-3,6-9,12,17-21H2/t24-,28+/m1/s1
InChIKeyPIUIWUNTOBSJLS-YWEHKCAJSA-N
XLogP5.85
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.15
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(2-fluorophenyl)piperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate?
The IUPAC name of [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(2-fluorophenyl)piperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate (CID 10175216) is [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(2-fluorophenyl)piperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate.
What is the SMILES notation for [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(2-fluorophenyl)piperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate?
The canonical SMILES for [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(2-fluorophenyl)piperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate is O=C(OC[C@H]1CCC[C@@H](c2ccccc2F)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1.
What is the InChIKey of [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(2-fluorophenyl)piperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate?
The InChIKey is PIUIWUNTOBSJLS-YWEHKCAJSA-N. The full InChI is InChI=1S/C29H37ClFN3O4S/c30-22-13-15-25(16-14-22)39(36,37)34-24(9-6-12-28(34)26-10-4-5-11-27(26)31)21-38-29(35)33-19-17-32(18-20-33)23-7-2-1-3-8-23/h4-5,10-11,13-16,23-24,28H,1-3,6-9,12,17-21H2/t24-,28+/m1/s1.
What are the key properties of [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(2-fluorophenyl)piperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate?
[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(2-fluorophenyl)piperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate has a molecular weight of 578.15 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(2-fluorophenyl)piperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate is sourced from PubChem (CID 10175216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).