(3S)-3,6-bis[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-2-ol

C19H22Cl2N2O3S — CID 146252913

IUPAC(3S)-3,6-bis[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-2-ol
SMILESCS(=O)(=O)N1CC(Cc2ccc(Cl)cc2)NC(O)[C@@H]1Cc1ccc(Cl)cc1
InChIInChI=1S/C19H22Cl2N2O3S/c1-27(25,26)23-12-17(10-13-2-6-15(20)7-3-13)22-19(24)18(23)11-14-4-8-16(21)9-5-14/h2-9,17-19,22,24H,10-12H2,1H3/t17?,18-,19?/m0/s1
InChIKeyFMLJKAQBFVLINM-XBMUEBEBSA-N
MW429.37 g/mol
LogP2.70
Rot. Bonds5

About (3S)-3,6-bis[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-2-ol

(3S)-3,6-bis[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-2-ol (PubChem CID 146252913) has the molecular formula C19H22Cl2N2O3S and a molecular weight of 429.37 g/mol. Its IUPAC name is (3S)-3,6-bis[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-2-ol.

Molecular Properties

Compound Name(3S)-3,6-bis[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-2-ol
PubChem CID146252913
Molecular FormulaC19H22Cl2N2O3S
Molecular Weight429.37 g/mol
Exact Mass428.07
IUPAC Name(3S)-3,6-bis[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-2-ol
SMILESCS(=O)(=O)N1CC(Cc2ccc(Cl)cc2)NC(O)[C@@H]1Cc1ccc(Cl)cc1
InChIInChI=1S/C19H22Cl2N2O3S/c1-27(25,26)23-12-17(10-13-2-6-15(20)7-3-13)22-19(24)18(23)11-14-4-8-16(21)9-5-14/h2-9,17-19,22,24H,10-12H2,1H3/t17?,18-,19?/m0/s1
InChIKeyFMLJKAQBFVLINM-XBMUEBEBSA-N
XLogP2.70
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.37
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3,6-bis[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-2-ol?
The IUPAC name of (3S)-3,6-bis[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-2-ol (CID 146252913) is (3S)-3,6-bis[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-2-ol.
What is the SMILES notation for (3S)-3,6-bis[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-2-ol?
The canonical SMILES for (3S)-3,6-bis[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-2-ol is CS(=O)(=O)N1CC(Cc2ccc(Cl)cc2)NC(O)[C@@H]1Cc1ccc(Cl)cc1.
What is the InChIKey of (3S)-3,6-bis[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-2-ol?
The InChIKey is FMLJKAQBFVLINM-XBMUEBEBSA-N. The full InChI is InChI=1S/C19H22Cl2N2O3S/c1-27(25,26)23-12-17(10-13-2-6-15(20)7-3-13)22-19(24)18(23)11-14-4-8-16(21)9-5-14/h2-9,17-19,22,24H,10-12H2,1H3/t17?,18-,19?/m0/s1.
What are the key properties of (3S)-3,6-bis[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-2-ol?
(3S)-3,6-bis[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-2-ol has a molecular weight of 429.37 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,6-bis[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-2-ol is sourced from PubChem (CID 146252913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).