ethane;4-(3-hydroxy-5-methylphenoxy)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid

C25H34N2O8S — CID 142218969

IUPACethane;4-(3-hydroxy-5-methylphenoxy)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid
SMILESCC.Cc1cc(O)cc(Oc2ccc(C(=O)O)cc2S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C23H28N2O8S.C2H6/c1-15-11-17(26)14-18(12-15)32-19-6-5-16(21(27)28)13-20(19)34(30,31)25-9-7-24(8-10-25)22(29)33-23(2,3)4;1-2/h5-6,11-14,26H,7-10H2,1-4H3,(H,27,28);1-2H3
InChIKeyJRQFOEHKLYCQQK-UHFFFAOYSA-N
MW522.62 g/mol
LogP4.46
Rot. Bonds5

About ethane;4-(3-hydroxy-5-methylphenoxy)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid

ethane;4-(3-hydroxy-5-methylphenoxy)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid (PubChem CID 142218969) has the molecular formula C25H34N2O8S and a molecular weight of 522.62 g/mol. Its IUPAC name is ethane;4-(3-hydroxy-5-methylphenoxy)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Nameethane;4-(3-hydroxy-5-methylphenoxy)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid
PubChem CID142218969
Molecular FormulaC25H34N2O8S
Molecular Weight522.62 g/mol
Exact Mass522.20
IUPAC Nameethane;4-(3-hydroxy-5-methylphenoxy)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid
SMILESCC.Cc1cc(O)cc(Oc2ccc(C(=O)O)cc2S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C23H28N2O8S.C2H6/c1-15-11-17(26)14-18(12-15)32-19-6-5-16(21(27)28)13-20(19)34(30,31)25-9-7-24(8-10-25)22(29)33-23(2,3)4;1-2/h5-6,11-14,26H,7-10H2,1-4H3,(H,27,28);1-2H3
InChIKeyJRQFOEHKLYCQQK-UHFFFAOYSA-N
XLogP4.46
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.62
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethane;4-(3-hydroxy-5-methylphenoxy)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid with MolForge

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Related Compounds

tert-butyl 4-[2-(3,5-dichlorophenoxy)-5-(dimethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate
CID 59260784
tert-butyl 4-[[5-(3,5-dimethylphenoxy)-1H-indol-6-yl]sulfonyl]piperazine-1-carboxylate
CID 59260732
4-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid
CID 45328397
tert-butyl 4-(2-bromo-5-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 59152078
4-fluoro-3-[4-(2-hydroxypropan-2-yloxycarbonyl)piperazin-1-yl]sulfonylbenzoic acid
CID 142219152
4-(3,5-dimethylphenoxy)-N,N-dimethyl-3-piperazin-1-ylsulfonylbenzamide
CID 67547734
1-[4-[2-(3,5-dichlorophenoxy)-5-methylphenyl]sulfonylpiperazin-1-yl]ethanone
CID 90740064
tert-butyl 4-[5-[1-(2-cyanoethyl)tetrazol-5-yl]-2-(3,5-dimethylphenoxy)phenyl]sulfonylpiperazine-1-carboxylate;3-[5-[4-(3,5-dimethylphenoxy)-3-piperazin-1-ylsulfonylphenyl]tetrazol-1-yl]propanenitrile;formonitrile;hydrochloride
CID 157327939
ethyl 4-[2-(3-hydroxy-5-methylphenoxy)sulfonylphenyl]sulfonylpiperazine-1-carboxylate
CID 57239175
tert-butyl 4-(2,4-diaminophenyl)sulfonylpiperazine-1-carboxylate
CID 58901777
tert-butyl 4-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonyl-1,4-diazepane-1-carboxylate;3-(1,4-diazepan-1-ylsulfonyl)-4-(3,5-dichlorophenoxy)benzonitrile;hydrochloride
CID 158770344
tert-butyl 4-(2-bromophenyl)sulfonylpiperazine-1-carboxylate
CID 46743486

Frequently Asked Questions

What is the IUPAC name of ethane;4-(3-hydroxy-5-methylphenoxy)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid?
The IUPAC name of ethane;4-(3-hydroxy-5-methylphenoxy)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid (CID 142218969) is ethane;4-(3-hydroxy-5-methylphenoxy)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for ethane;4-(3-hydroxy-5-methylphenoxy)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for ethane;4-(3-hydroxy-5-methylphenoxy)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid is CC.Cc1cc(O)cc(Oc2ccc(C(=O)O)cc2S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of ethane;4-(3-hydroxy-5-methylphenoxy)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid?
The InChIKey is JRQFOEHKLYCQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O8S.C2H6/c1-15-11-17(26)14-18(12-15)32-19-6-5-16(21(27)28)13-20(19)34(30,31)25-9-7-24(8-10-25)22(29)33-23(2,3)4;1-2/h5-6,11-14,26H,7-10H2,1-4H3,(H,27,28);1-2H3.
What are the key properties of ethane;4-(3-hydroxy-5-methylphenoxy)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid?
ethane;4-(3-hydroxy-5-methylphenoxy)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid has a molecular weight of 522.62 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(3-hydroxy-5-methylphenoxy)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 142218969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).