(3S)-1-(3-chloro-4-fluorophenyl)-4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-2-one

C17H15ClF2N2O3S — CID 93114817

IUPAC(3S)-1-(3-chloro-4-fluorophenyl)-4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-2-one
SMILESC[C@H]1C(=O)N(c2ccc(F)c(Cl)c2)CCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H15ClF2N2O3S/c1-11-17(23)21(13-4-7-16(20)15(18)10-13)8-9-22(11)26(24,25)14-5-2-12(19)3-6-14/h2-7,10-11H,8-9H2,1H3/t11-/m0/s1
InChIKeyRVTKSORRBAEAAO-NSHDSACASA-N
MW400.83 g/mol
LogP3.04
Rot. Bonds3

About (3S)-1-(3-chloro-4-fluorophenyl)-4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-2-one

(3S)-1-(3-chloro-4-fluorophenyl)-4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-2-one (PubChem CID 93114817) has the molecular formula C17H15ClF2N2O3S and a molecular weight of 400.83 g/mol. Its IUPAC name is (3S)-1-(3-chloro-4-fluorophenyl)-4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-2-one.

Molecular Properties

Compound Name(3S)-1-(3-chloro-4-fluorophenyl)-4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-2-one
PubChem CID93114817
Molecular FormulaC17H15ClF2N2O3S
Molecular Weight400.83 g/mol
Exact Mass400.05
IUPAC Name(3S)-1-(3-chloro-4-fluorophenyl)-4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-2-one
SMILESC[C@H]1C(=O)N(c2ccc(F)c(Cl)c2)CCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H15ClF2N2O3S/c1-11-17(23)21(13-4-7-16(20)15(18)10-13)8-9-22(11)26(24,25)14-5-2-12(19)3-6-14/h2-7,10-11H,8-9H2,1H3/t11-/m0/s1
InChIKeyRVTKSORRBAEAAO-NSHDSACASA-N
XLogP3.04
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.83
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-4-fluorophenyl)-4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-2-one
CID 42847502
4-(4-chlorophenyl)sulfonyl-1-(4-fluorophenyl)-3-methylpiperazin-2-one
CID 42847475
4-(4-chlorophenyl)sulfonyl-1-(3,4-dimethylphenyl)-3-methylpiperazin-2-one
CID 46036625
1-(3,5-dimethylphenyl)-4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-2-one
CID 46036694
(3S)-1-(3-fluorophenyl)-3-methyl-4-(4-methylphenyl)sulfonylpiperazin-2-one
CID 93323615
4-(benzenesulfonyl)-1-(3-fluoro-4-methylphenyl)-3-methylpiperazin-2-one
CID 46036662
(3S)-1-(3-chloro-4-fluorophenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one
CID 93322724
(3S)-1-(4-chloro-2-methylphenyl)-3-methyl-4-(4-methylphenyl)sulfonylpiperazin-2-one
CID 93323635
1-(3-chloro-4-fluorophenyl)-3-methyl-4-(2-methylpropanoyl)piperazin-2-one
CID 24718908
(3S)-4-(benzenesulfonyl)-3-methyl-1-(4-propan-2-ylphenyl)piperazin-2-one
CID 93290919
1-(2-fluorophenyl)-3-methyl-4-(4-methylphenyl)sulfonylpiperazin-2-one
CID 42682818
(3S)-4-(benzenesulfonyl)-1-(3-bromophenyl)-3-methylpiperazin-2-one
CID 93322852

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-chloro-4-fluorophenyl)-4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-2-one?
The IUPAC name of (3S)-1-(3-chloro-4-fluorophenyl)-4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-2-one (CID 93114817) is (3S)-1-(3-chloro-4-fluorophenyl)-4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-2-one.
What is the SMILES notation for (3S)-1-(3-chloro-4-fluorophenyl)-4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-2-one?
The canonical SMILES for (3S)-1-(3-chloro-4-fluorophenyl)-4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-2-one is C[C@H]1C(=O)N(c2ccc(F)c(Cl)c2)CCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (3S)-1-(3-chloro-4-fluorophenyl)-4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-2-one?
The InChIKey is RVTKSORRBAEAAO-NSHDSACASA-N. The full InChI is InChI=1S/C17H15ClF2N2O3S/c1-11-17(23)21(13-4-7-16(20)15(18)10-13)8-9-22(11)26(24,25)14-5-2-12(19)3-6-14/h2-7,10-11H,8-9H2,1H3/t11-/m0/s1.
What are the key properties of (3S)-1-(3-chloro-4-fluorophenyl)-4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-2-one?
(3S)-1-(3-chloro-4-fluorophenyl)-4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-2-one has a molecular weight of 400.83 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-chloro-4-fluorophenyl)-4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-2-one is sourced from PubChem (CID 93114817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).