(3,4-dimethoxyphenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone

C19H21FN2O5S — CID 1151641

IUPAC(3,4-dimethoxyphenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1OC
InChIInChI=1S/C19H21FN2O5S/c1-26-17-8-3-14(13-18(17)27-2)19(23)21-9-11-22(12-10-21)28(24,25)16-6-4-15(20)5-7-16/h3-8,13H,9-12H2,1-2H3
InChIKeyLXTRSEMJAYESTO-UHFFFAOYSA-N
MW408.45 g/mol
LogP1.99
Rot. Bonds5

About (3,4-dimethoxyphenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone

(3,4-dimethoxyphenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 1151641) has the molecular formula C19H21FN2O5S and a molecular weight of 408.45 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID1151641
Molecular FormulaC19H21FN2O5S
Molecular Weight408.45 g/mol
Exact Mass408.12
IUPAC Name(3,4-dimethoxyphenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1OC
InChIInChI=1S/C19H21FN2O5S/c1-26-17-8-3-14(13-18(17)27-2)19(23)21-9-11-22(12-10-21)28(24,25)16-6-4-15(20)5-7-16/h3-8,13H,9-12H2,1-2H3
InChIKeyLXTRSEMJAYESTO-UHFFFAOYSA-N
XLogP1.99
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (3,4-dimethoxyphenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone (CID 1151641) is (3,4-dimethoxyphenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (3,4-dimethoxyphenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (3,4-dimethoxyphenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone is COc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is LXTRSEMJAYESTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O5S/c1-26-17-8-3-14(13-18(17)27-2)19(23)21-9-11-22(12-10-21)28(24,25)16-6-4-15(20)5-7-16/h3-8,13H,9-12H2,1-2H3.
What are the key properties of (3,4-dimethoxyphenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone?
(3,4-dimethoxyphenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 408.45 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 1151641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).