[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(2,3,4-trifluorophenyl)methanone

C20H21F3N2O4S — CID 108569889

IUPAC[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)N1CCN(C(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C20H21F3N2O4S/c1-12-10-16(29-3)17(11-13(12)2)30(27,28)25-8-6-24(7-9-25)20(26)14-4-5-15(21)19(23)18(14)22/h4-5,10-11H,6-9H2,1-3H3
InChIKeyMKIWRWKANLTVQC-UHFFFAOYSA-N
MW442.46 g/mol
LogP2.88
Rot. Bonds4

About [4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(2,3,4-trifluorophenyl)methanone

[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(2,3,4-trifluorophenyl)methanone (PubChem CID 108569889) has the molecular formula C20H21F3N2O4S and a molecular weight of 442.46 g/mol. Its IUPAC name is [4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(2,3,4-trifluorophenyl)methanone.

Molecular Properties

Compound Name[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
PubChem CID108569889
Molecular FormulaC20H21F3N2O4S
Molecular Weight442.46 g/mol
Exact Mass442.12
IUPAC Name[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)N1CCN(C(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C20H21F3N2O4S/c1-12-10-16(29-3)17(11-13(12)2)30(27,28)25-8-6-24(7-9-25)20(26)14-4-5-15(21)19(23)18(14)22/h4-5,10-11H,6-9H2,1-3H3
InChIKeyMKIWRWKANLTVQC-UHFFFAOYSA-N
XLogP2.88
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(3-chlorophenyl)-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 108567986
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
CID 41275105
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 18118416
[4-(2-methoxy-5-methylphenyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 113077553
[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 110363823
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 108569871
[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-(2-methylphenyl)methanone
CID 41499008
cyclohexyl-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 110347022
1-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 110817640
1-(2,4-difluorophenyl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazine
CID 113079942
(5-chloro-2-methoxyphenyl)-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 26757252
1-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperidine
CID 778428

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(2,3,4-trifluorophenyl)methanone?
The IUPAC name of [4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(2,3,4-trifluorophenyl)methanone (CID 108569889) is [4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(2,3,4-trifluorophenyl)methanone.
What is the SMILES notation for [4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(2,3,4-trifluorophenyl)methanone?
The canonical SMILES for [4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(2,3,4-trifluorophenyl)methanone is COc1cc(C)c(C)cc1S(=O)(=O)N1CCN(C(=O)c2ccc(F)c(F)c2F)CC1.
What is the InChIKey of [4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(2,3,4-trifluorophenyl)methanone?
The InChIKey is MKIWRWKANLTVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O4S/c1-12-10-16(29-3)17(11-13(12)2)30(27,28)25-8-6-24(7-9-25)20(26)14-4-5-15(21)19(23)18(14)22/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of [4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(2,3,4-trifluorophenyl)methanone?
[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(2,3,4-trifluorophenyl)methanone has a molecular weight of 442.46 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(2,3,4-trifluorophenyl)methanone is sourced from PubChem (CID 108569889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).