[1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate

C29H36ClF2N3O4S — CID 11376832

IUPAC[1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate
SMILESO=C(OCC1CCCC(c2cc(F)cc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C29H36ClF2N3O4S/c30-22-9-11-27(12-10-22)40(37,38)35-26(7-4-8-28(35)21-17-23(31)19-24(32)18-21)20-39-29(36)34-15-13-33(14-16-34)25-5-2-1-3-6-25/h9-12,17-19,25-26,28H,1-8,13-16,20H2
InChIKeyZIKGOADCTDQKTA-UHFFFAOYSA-N
MW596.14 g/mol
LogP5.99
Rot. Bonds6

About [1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate

[1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate (PubChem CID 11376832) has the molecular formula C29H36ClF2N3O4S and a molecular weight of 596.14 g/mol. Its IUPAC name is [1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate
PubChem CID11376832
Molecular FormulaC29H36ClF2N3O4S
Molecular Weight596.14 g/mol
Exact Mass595.21
IUPAC Name[1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate
SMILESO=C(OCC1CCCC(c2cc(F)cc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C29H36ClF2N3O4S/c30-22-9-11-27(12-10-22)40(37,38)35-26(7-4-8-28(35)21-17-23(31)19-24(32)18-21)20-39-29(36)34-15-13-33(14-16-34)25-5-2-1-3-6-25/h9-12,17-19,25-26,28H,1-8,13-16,20H2
InChIKeyZIKGOADCTDQKTA-UHFFFAOYSA-N
XLogP5.99
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.14
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate?
The IUPAC name of [1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate (CID 11376832) is [1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate.
What is the SMILES notation for [1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate?
The canonical SMILES for [1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate is O=C(OCC1CCCC(c2cc(F)cc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1.
What is the InChIKey of [1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate?
The InChIKey is ZIKGOADCTDQKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClF2N3O4S/c30-22-9-11-27(12-10-22)40(37,38)35-26(7-4-8-28(35)21-17-23(31)19-24(32)18-21)20-39-29(36)34-15-13-33(14-16-34)25-5-2-1-3-6-25/h9-12,17-19,25-26,28H,1-8,13-16,20H2.
What are the key properties of [1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate?
[1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate has a molecular weight of 596.14 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate is sourced from PubChem (CID 11376832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).