4-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid

C16H21FN2O6S — CID 45328397

IUPAC4-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cc(C(=O)O)ccc2F)CC1
InChIInChI=1S/C16H21FN2O6S/c1-16(2,3)25-15(22)18-6-8-19(9-7-18)26(23,24)13-10-11(14(20)21)4-5-12(13)17/h4-5,10H,6-9H2,1-3H3,(H,20,21)
InChIKeySZPOMZUSAYRJRG-UHFFFAOYSA-N
MW388.42 g/mol
LogP1.77
Rot. Bonds3

About 4-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid

4-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid (PubChem CID 45328397) has the molecular formula C16H21FN2O6S and a molecular weight of 388.42 g/mol. Its IUPAC name is 4-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid
PubChem CID45328397
Molecular FormulaC16H21FN2O6S
Molecular Weight388.42 g/mol
Exact Mass388.11
IUPAC Name4-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cc(C(=O)O)ccc2F)CC1
InChIInChI=1S/C16H21FN2O6S/c1-16(2,3)25-15(22)18-6-8-19(9-7-18)26(23,24)13-10-11(14(20)21)4-5-12(13)17/h4-5,10H,6-9H2,1-3H3,(H,20,21)
InChIKeySZPOMZUSAYRJRG-UHFFFAOYSA-N
XLogP1.77
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-3-[4-(2-hydroxypropan-2-yloxycarbonyl)piperazin-1-yl]sulfonylbenzoic acid
CID 142219152
tert-butyl 4-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]piperidine-1-carboxylate
CID 55984768
tert-butyl 4-[1-(2,5-difluorophenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate
CID 46511637
3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-4-fluorobenzoic acid
CID 79188648
tert-butyl 4-(4-chlorophenyl)sulfonylpiperazine-1-carboxylate
CID 2796253
ethane;4-(3-hydroxy-5-methylphenoxy)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid
CID 142218969
3-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-4-fluorobenzoic acid
CID 106668302
tert-butyl 4-(2,4-diaminophenyl)sulfonylpiperazine-1-carboxylate
CID 58901777
tert-butyl 4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carboxylate
CID 18761390
tert-butyl 4-(2-bromophenyl)sulfonylpiperazine-1-carboxylate
CID 46743486
tert-butyl 4-(2-bromo-5-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 59152078
tert-butyl 4-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 58901884

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 4-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid (CID 45328397) is 4-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 4-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 4-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid is CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cc(C(=O)O)ccc2F)CC1.
What is the InChIKey of 4-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid?
The InChIKey is SZPOMZUSAYRJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O6S/c1-16(2,3)25-15(22)18-6-8-19(9-7-18)26(23,24)13-10-11(14(20)21)4-5-12(13)17/h4-5,10H,6-9H2,1-3H3,(H,20,21).
What are the key properties of 4-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid?
4-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid has a molecular weight of 388.42 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 45328397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).