4-fluoro-3-[4-(2-hydroxypropan-2-yloxycarbonyl)piperazin-1-yl]sulfonylbenzoic acid

C15H19FN2O7S — CID 142219152

IUPAC4-fluoro-3-[4-(2-hydroxypropan-2-yloxycarbonyl)piperazin-1-yl]sulfonylbenzoic acid
SMILESCC(C)(O)OC(=O)N1CCN(S(=O)(=O)c2cc(C(=O)O)ccc2F)CC1
InChIInChI=1S/C15H19FN2O7S/c1-15(2,22)25-14(21)17-5-7-18(8-6-17)26(23,24)12-9-10(13(19)20)3-4-11(12)16/h3-4,9,22H,5-8H2,1-2H3,(H,19,20)
InChIKeyJRLOBYKIPCSPNA-UHFFFAOYSA-N
MW390.39 g/mol
LogP0.70
Rot. Bonds4

About 4-fluoro-3-[4-(2-hydroxypropan-2-yloxycarbonyl)piperazin-1-yl]sulfonylbenzoic acid

4-fluoro-3-[4-(2-hydroxypropan-2-yloxycarbonyl)piperazin-1-yl]sulfonylbenzoic acid (PubChem CID 142219152) has the molecular formula C15H19FN2O7S and a molecular weight of 390.39 g/mol. Its IUPAC name is 4-fluoro-3-[4-(2-hydroxypropan-2-yloxycarbonyl)piperazin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[4-(2-hydroxypropan-2-yloxycarbonyl)piperazin-1-yl]sulfonylbenzoic acid
PubChem CID142219152
Molecular FormulaC15H19FN2O7S
Molecular Weight390.39 g/mol
Exact Mass390.09
IUPAC Name4-fluoro-3-[4-(2-hydroxypropan-2-yloxycarbonyl)piperazin-1-yl]sulfonylbenzoic acid
SMILESCC(C)(O)OC(=O)N1CCN(S(=O)(=O)c2cc(C(=O)O)ccc2F)CC1
InChIInChI=1S/C15H19FN2O7S/c1-15(2,22)25-14(21)17-5-7-18(8-6-17)26(23,24)12-9-10(13(19)20)3-4-11(12)16/h3-4,9,22H,5-8H2,1-2H3,(H,19,20)
InChIKeyJRLOBYKIPCSPNA-UHFFFAOYSA-N
XLogP0.70
TPSA124.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid
CID 45328397
3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-4-fluorobenzoic acid
CID 79188648
tert-butyl 4-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]piperidine-1-carboxylate
CID 55984768
3-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-4-fluorobenzoic acid
CID 106668302
3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-fluorobenzoic acid
CID 9160496
tert-butyl 4-[1-(2,5-difluorophenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate
CID 46511637
4-fluoro-3-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylbenzoic acid
CID 107215840
(3,4-difluorophenyl)-[4-(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-1-yl]methanone
CID 55599727
ethane;4-(3-hydroxy-5-methylphenoxy)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid
CID 142218969
tert-butyl 4-(4-chlorophenyl)sulfonylpiperazine-1-carboxylate
CID 2796253
methyl 4-(2,4-difluorophenyl)sulfonylpiperazine-1-carboxylate
CID 110818577
1-[4-(5-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 110817241

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[4-(2-hydroxypropan-2-yloxycarbonyl)piperazin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 4-fluoro-3-[4-(2-hydroxypropan-2-yloxycarbonyl)piperazin-1-yl]sulfonylbenzoic acid (CID 142219152) is 4-fluoro-3-[4-(2-hydroxypropan-2-yloxycarbonyl)piperazin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 4-fluoro-3-[4-(2-hydroxypropan-2-yloxycarbonyl)piperazin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 4-fluoro-3-[4-(2-hydroxypropan-2-yloxycarbonyl)piperazin-1-yl]sulfonylbenzoic acid is CC(C)(O)OC(=O)N1CCN(S(=O)(=O)c2cc(C(=O)O)ccc2F)CC1.
What is the InChIKey of 4-fluoro-3-[4-(2-hydroxypropan-2-yloxycarbonyl)piperazin-1-yl]sulfonylbenzoic acid?
The InChIKey is JRLOBYKIPCSPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O7S/c1-15(2,22)25-14(21)17-5-7-18(8-6-17)26(23,24)12-9-10(13(19)20)3-4-11(12)16/h3-4,9,22H,5-8H2,1-2H3,(H,19,20).
What are the key properties of 4-fluoro-3-[4-(2-hydroxypropan-2-yloxycarbonyl)piperazin-1-yl]sulfonylbenzoic acid?
4-fluoro-3-[4-(2-hydroxypropan-2-yloxycarbonyl)piperazin-1-yl]sulfonylbenzoic acid has a molecular weight of 390.39 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[4-(2-hydroxypropan-2-yloxycarbonyl)piperazin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 142219152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).