1-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]-4-cyclopropylsulfonylpiperazine

C25H30Cl3N3O2S — CID 46230017

IUPAC1-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]-4-cyclopropylsulfonylpiperazine
SMILESO=S(=O)(C1CC1)N1CCN(C[C@@H]2CC[C@@H](c3ccc(Cl)cc3Cl)N(c3ccc(Cl)cc3)C2)CC1
InChIInChI=1S/C25H30Cl3N3O2S/c26-19-2-5-21(6-3-19)31-17-18(1-10-25(31)23-9-4-20(27)15-24(23)28)16-29-11-13-30(14-12-29)34(32,33)22-7-8-22/h2-6,9,15,18,22,25H,1,7-8,10-14,16-17H2/t18-,25-/m0/s1
InChIKeyXQPAWPWKIALBKU-BVZFJXPGSA-N
MW542.96 g/mol
LogP5.71
Rot. Bonds6

About 1-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]-4-cyclopropylsulfonylpiperazine

1-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]-4-cyclopropylsulfonylpiperazine (PubChem CID 46230017) has the molecular formula C25H30Cl3N3O2S and a molecular weight of 542.96 g/mol. Its IUPAC name is 1-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]-4-cyclopropylsulfonylpiperazine.

Molecular Properties

Compound Name1-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]-4-cyclopropylsulfonylpiperazine
PubChem CID46230017
Molecular FormulaC25H30Cl3N3O2S
Molecular Weight542.96 g/mol
Exact Mass541.11
IUPAC Name1-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]-4-cyclopropylsulfonylpiperazine
SMILESO=S(=O)(C1CC1)N1CCN(C[C@@H]2CC[C@@H](c3ccc(Cl)cc3Cl)N(c3ccc(Cl)cc3)C2)CC1
InChIInChI=1S/C25H30Cl3N3O2S/c26-19-2-5-21(6-3-19)31-17-18(1-10-25(31)23-9-4-20(27)15-24(23)28)16-29-11-13-30(14-12-29)34(32,33)22-7-8-22/h2-6,9,15,18,22,25H,1,7-8,10-14,16-17H2/t18-,25-/m0/s1
InChIKeyXQPAWPWKIALBKU-BVZFJXPGSA-N
XLogP5.71
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.96
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]-4-cyclopropylsulfonylpiperazine?
The IUPAC name of 1-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]-4-cyclopropylsulfonylpiperazine (CID 46230017) is 1-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]-4-cyclopropylsulfonylpiperazine.
What is the SMILES notation for 1-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]-4-cyclopropylsulfonylpiperazine?
The canonical SMILES for 1-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]-4-cyclopropylsulfonylpiperazine is O=S(=O)(C1CC1)N1CCN(C[C@@H]2CC[C@@H](c3ccc(Cl)cc3Cl)N(c3ccc(Cl)cc3)C2)CC1.
What is the InChIKey of 1-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]-4-cyclopropylsulfonylpiperazine?
The InChIKey is XQPAWPWKIALBKU-BVZFJXPGSA-N. The full InChI is InChI=1S/C25H30Cl3N3O2S/c26-19-2-5-21(6-3-19)31-17-18(1-10-25(31)23-9-4-20(27)15-24(23)28)16-29-11-13-30(14-12-29)34(32,33)22-7-8-22/h2-6,9,15,18,22,25H,1,7-8,10-14,16-17H2/t18-,25-/m0/s1.
What are the key properties of 1-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]-4-cyclopropylsulfonylpiperazine?
1-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]-4-cyclopropylsulfonylpiperazine has a molecular weight of 542.96 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]-4-cyclopropylsulfonylpiperazine is sourced from PubChem (CID 46230017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).