(3S)-1-(4-chloro-2-methylphenyl)-3-methyl-4-(4-methylphenyl)sulfonylpiperazin-2-one

C19H21ClN2O3S — CID 93323635

IUPAC(3S)-1-(4-chloro-2-methylphenyl)-3-methyl-4-(4-methylphenyl)sulfonylpiperazin-2-one
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ccc(Cl)cc3C)C(=O)[C@@H]2C)cc1
InChIInChI=1S/C19H21ClN2O3S/c1-13-4-7-17(8-5-13)26(24,25)22-11-10-21(19(23)15(22)3)18-9-6-16(20)12-14(18)2/h4-9,12,15H,10-11H2,1-3H3/t15-/m0/s1
InChIKeyQCCCBQYQELSFDH-HNNXBMFYSA-N
MW392.91 g/mol
LogP3.38
Rot. Bonds3

About (3S)-1-(4-chloro-2-methylphenyl)-3-methyl-4-(4-methylphenyl)sulfonylpiperazin-2-one

(3S)-1-(4-chloro-2-methylphenyl)-3-methyl-4-(4-methylphenyl)sulfonylpiperazin-2-one (PubChem CID 93323635) has the molecular formula C19H21ClN2O3S and a molecular weight of 392.91 g/mol. Its IUPAC name is (3S)-1-(4-chloro-2-methylphenyl)-3-methyl-4-(4-methylphenyl)sulfonylpiperazin-2-one.

Molecular Properties

Compound Name(3S)-1-(4-chloro-2-methylphenyl)-3-methyl-4-(4-methylphenyl)sulfonylpiperazin-2-one
PubChem CID93323635
Molecular FormulaC19H21ClN2O3S
Molecular Weight392.91 g/mol
Exact Mass392.10
IUPAC Name(3S)-1-(4-chloro-2-methylphenyl)-3-methyl-4-(4-methylphenyl)sulfonylpiperazin-2-one
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ccc(Cl)cc3C)C(=O)[C@@H]2C)cc1
InChIInChI=1S/C19H21ClN2O3S/c1-13-4-7-17(8-5-13)26(24,25)22-11-10-21(19(23)15(22)3)18-9-6-16(20)12-14(18)2/h4-9,12,15H,10-11H2,1-3H3/t15-/m0/s1
InChIKeyQCCCBQYQELSFDH-HNNXBMFYSA-N
XLogP3.38
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-fluorophenyl)-3-methyl-4-(4-methylphenyl)sulfonylpiperazin-2-one
CID 42682818
4-(4-chlorophenyl)sulfonyl-1-(3,4-dimethylphenyl)-3-methylpiperazin-2-one
CID 46036625
4-(4-chlorophenyl)sulfonyl-1-(4-fluorophenyl)-3-methylpiperazin-2-one
CID 42847475
(3S)-1-(3-fluorophenyl)-3-methyl-4-(4-methylphenyl)sulfonylpiperazin-2-one
CID 93323615
4-acetyl-1-(4-chloro-2-methylphenyl)-3-methylpiperazin-2-one
CID 24716399
(3S)-1-(3-chloro-4-fluorophenyl)-4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-2-one
CID 93114817
1-(3-chloro-4-fluorophenyl)-4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-2-one
CID 42847502
1-(3,5-dimethylphenyl)-4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-2-one
CID 46036694
4-(benzenesulfonyl)-1-(3-fluoro-4-methylphenyl)-3-methylpiperazin-2-one
CID 46036662
4-(benzenesulfonyl)-1-(2,4-dimethoxyphenyl)-3-methylpiperazin-2-one
CID 42847493
1-(4-chloro-2-methylphenyl)-4-[(2,4-difluorophenyl)methyl]-3-methylpiperazin-2-one
CID 46035896
(3S)-1-(4-chloro-2-methylphenyl)-4-[(2,4-difluorophenyl)methyl]-3-methylpiperazin-2-one
CID 93321229

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-chloro-2-methylphenyl)-3-methyl-4-(4-methylphenyl)sulfonylpiperazin-2-one?
The IUPAC name of (3S)-1-(4-chloro-2-methylphenyl)-3-methyl-4-(4-methylphenyl)sulfonylpiperazin-2-one (CID 93323635) is (3S)-1-(4-chloro-2-methylphenyl)-3-methyl-4-(4-methylphenyl)sulfonylpiperazin-2-one.
What is the SMILES notation for (3S)-1-(4-chloro-2-methylphenyl)-3-methyl-4-(4-methylphenyl)sulfonylpiperazin-2-one?
The canonical SMILES for (3S)-1-(4-chloro-2-methylphenyl)-3-methyl-4-(4-methylphenyl)sulfonylpiperazin-2-one is Cc1ccc(S(=O)(=O)N2CCN(c3ccc(Cl)cc3C)C(=O)[C@@H]2C)cc1.
What is the InChIKey of (3S)-1-(4-chloro-2-methylphenyl)-3-methyl-4-(4-methylphenyl)sulfonylpiperazin-2-one?
The InChIKey is QCCCBQYQELSFDH-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H21ClN2O3S/c1-13-4-7-17(8-5-13)26(24,25)22-11-10-21(19(23)15(22)3)18-9-6-16(20)12-14(18)2/h4-9,12,15H,10-11H2,1-3H3/t15-/m0/s1.
What are the key properties of (3S)-1-(4-chloro-2-methylphenyl)-3-methyl-4-(4-methylphenyl)sulfonylpiperazin-2-one?
(3S)-1-(4-chloro-2-methylphenyl)-3-methyl-4-(4-methylphenyl)sulfonylpiperazin-2-one has a molecular weight of 392.91 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-chloro-2-methylphenyl)-3-methyl-4-(4-methylphenyl)sulfonylpiperazin-2-one is sourced from PubChem (CID 93323635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).