methyl 4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzoate

C19H19FN2O5S — CID 4825564

IUPACmethyl 4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C19H19FN2O5S/c1-27-19(24)15-4-2-14(3-5-15)18(23)21-10-12-22(13-11-21)28(25,26)17-8-6-16(20)7-9-17/h2-9H,10-13H2,1H3
InChIKeyXECBTMABDWQVCW-UHFFFAOYSA-N
MW406.44 g/mol
LogP1.76
Rot. Bonds4

About methyl 4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzoate

methyl 4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzoate (PubChem CID 4825564) has the molecular formula C19H19FN2O5S and a molecular weight of 406.44 g/mol. Its IUPAC name is methyl 4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzoate
PubChem CID4825564
Molecular FormulaC19H19FN2O5S
Molecular Weight406.44 g/mol
Exact Mass406.10
IUPAC Namemethyl 4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C19H19FN2O5S/c1-27-19(24)15-4-2-14(3-5-15)18(23)21-10-12-22(13-11-21)28(25,26)17-8-6-16(20)7-9-17/h2-9H,10-13H2,1H3
InChIKeyXECBTMABDWQVCW-UHFFFAOYSA-N
XLogP1.76
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 2664177
(4-fluorophenyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26181722
methyl 4-piperidin-1-ylsulfonylbenzoate
CID 1428549
[4-(3-fluoro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone
CID 112823147
methyl 4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)benzoate
CID 9496457
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 31793755
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 26203941
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid
CID 126477329
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone
CID 55825618
methyl 4-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]benzoate
CID 24550836
methyl 4-(4-cyclopropylidenepiperidin-1-yl)sulfonylbenzoate
CID 121187239
(4-fluorophenyl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone
CID 8698232

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzoate?
The IUPAC name of methyl 4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzoate (CID 4825564) is methyl 4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzoate?
The canonical SMILES for methyl 4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzoate is COC(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of methyl 4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzoate?
The InChIKey is XECBTMABDWQVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O5S/c1-27-19(24)15-4-2-14(3-5-15)18(23)21-10-12-22(13-11-21)28(25,26)17-8-6-16(20)7-9-17/h2-9H,10-13H2,1H3.
What are the key properties of methyl 4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzoate?
methyl 4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzoate has a molecular weight of 406.44 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzoate is sourced from PubChem (CID 4825564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).