(2-fluoro-4-methoxyphenyl)-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone

C17H25FN4O4S — CID 55653073

IUPAC(2-fluoro-4-methoxyphenyl)-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)c(F)c1
InChIInChI=1S/C17H25FN4O4S/c1-19-5-9-21(10-6-19)27(24,25)22-11-7-20(8-12-22)17(23)15-4-3-14(26-2)13-16(15)18/h3-4,13H,5-12H2,1-2H3
InChIKeyIBOKZDPOVHMCRF-UHFFFAOYSA-N
MW400.48 g/mol
LogP0.08
Rot. Bonds4

About (2-fluoro-4-methoxyphenyl)-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone

(2-fluoro-4-methoxyphenyl)-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone (PubChem CID 55653073) has the molecular formula C17H25FN4O4S and a molecular weight of 400.48 g/mol. Its IUPAC name is (2-fluoro-4-methoxyphenyl)-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-fluoro-4-methoxyphenyl)-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone
PubChem CID55653073
Molecular FormulaC17H25FN4O4S
Molecular Weight400.48 g/mol
Exact Mass400.16
IUPAC Name(2-fluoro-4-methoxyphenyl)-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)c(F)c1
InChIInChI=1S/C17H25FN4O4S/c1-19-5-9-21(10-6-19)27(24,25)22-11-7-20(8-12-22)17(23)15-4-3-14(26-2)13-16(15)18/h3-4,13H,5-12H2,1-2H3
InChIKeyIBOKZDPOVHMCRF-UHFFFAOYSA-N
XLogP0.08
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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(2-fluoro-4-methoxyphenyl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone
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4-(2-amino-4-methoxybenzoyl)piperazine-1-sulfonamide
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1-(azepan-1-yl)-2-[4-(2-fluoro-4-methoxybenzoyl)piperazin-1-yl]ethanone
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Frequently Asked Questions

What is the IUPAC name of (2-fluoro-4-methoxyphenyl)-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (2-fluoro-4-methoxyphenyl)-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone (CID 55653073) is (2-fluoro-4-methoxyphenyl)-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (2-fluoro-4-methoxyphenyl)-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (2-fluoro-4-methoxyphenyl)-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone is COc1ccc(C(=O)N2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)c(F)c1.
What is the InChIKey of (2-fluoro-4-methoxyphenyl)-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is IBOKZDPOVHMCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN4O4S/c1-19-5-9-21(10-6-19)27(24,25)22-11-7-20(8-12-22)17(23)15-4-3-14(26-2)13-16(15)18/h3-4,13H,5-12H2,1-2H3.
What are the key properties of (2-fluoro-4-methoxyphenyl)-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone?
(2-fluoro-4-methoxyphenyl)-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 400.48 g/mol, XLogP of 0.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-4-methoxyphenyl)-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 55653073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).