5-[2-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-(cyclobutanecarbonylamino)phenoxy]-1-methylpyrazole-3-carboxylic acid

C24H24N4O8S — CID 83275606

IUPAC5-[2-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-(cyclobutanecarbonylamino)phenoxy]-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1Oc1ccc(NC(=O)C2CCC2)cc1S(=O)(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H24N4O8S/c1-28-22(11-17(27-28)24(30)31)36-19-8-6-16(26-23(29)15-3-2-4-15)10-21(19)37(32,33)25-12-14-5-7-18-20(9-14)35-13-34-18/h5-11,15,25H,2-4,12-13H2,1H3,(H,26,29)(H,30,31)
InChIKeyOIRFNXOXGAPYHI-UHFFFAOYSA-N
MW528.54 g/mol
LogP2.86
Rot. Bonds9

About 5-[2-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-(cyclobutanecarbonylamino)phenoxy]-1-methylpyrazole-3-carboxylic acid

5-[2-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-(cyclobutanecarbonylamino)phenoxy]-1-methylpyrazole-3-carboxylic acid (PubChem CID 83275606) has the molecular formula C24H24N4O8S and a molecular weight of 528.54 g/mol. Its IUPAC name is 5-[2-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-(cyclobutanecarbonylamino)phenoxy]-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-(cyclobutanecarbonylamino)phenoxy]-1-methylpyrazole-3-carboxylic acid
PubChem CID83275606
Molecular FormulaC24H24N4O8S
Molecular Weight528.54 g/mol
Exact Mass528.13
IUPAC Name5-[2-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-(cyclobutanecarbonylamino)phenoxy]-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1Oc1ccc(NC(=O)C2CCC2)cc1S(=O)(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H24N4O8S/c1-28-22(11-17(27-28)24(30)31)36-19-8-6-16(26-23(29)15-3-2-4-15)10-21(19)37(32,33)25-12-14-5-7-18-20(9-14)35-13-34-18/h5-11,15,25H,2-4,12-13H2,1H3,(H,26,29)(H,30,31)
InChIKeyOIRFNXOXGAPYHI-UHFFFAOYSA-N
XLogP2.86
TPSA158.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.54
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

5-[2-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-(2-methylpropanoylamino)phenoxy]-1-(2,5-dimethylphenyl)-4-methylpyrazole-3-carboxylic acid
CID 83272624
3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-methoxybenzoic acid
CID 45413467
5-[2-(tert-butylsulfamoyl)-4-[(2-chlorobenzoyl)amino]phenoxy]-1-methylpyrazole-3-carboxylic acid
CID 91633234
5-[4-(cyclopentanecarbonylamino)-2-(propan-2-ylsulfamoyl)phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid
CID 90488405
N-(1,3-benzodioxol-5-ylmethyl)-4-(cyclobutanecarbonylamino)-2-piperidin-1-ylbenzamide
CID 53145983
1-N,3-N-bis(1,3-benzodioxol-5-ylmethyl)-4,6-dimethoxybenzene-1,3-disulfonamide
CID 43845502
5-[4-(cyclopentanecarbonylamino)-2-(propylsulfamoyl)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
CID 83286218
N-(1,3-benzodioxol-5-ylmethyl)-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methoxybenzenesulfonamide
CID 46296331
5-[4-(cyclopentanecarbonylamino)-2-(2-methoxyethylsulfamoyl)phenoxy]-1-(2,3-dimethylphenyl)-4-methylpyrazole-3-carboxylic acid
CID 83274519
(3R)-N-(1,3-benzodioxol-5-yl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 41447151
N-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]-2-bromoacetamide
CID 57405329
N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-phenylpyrazole-4-sulfonamide
CID 42345419

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-(cyclobutanecarbonylamino)phenoxy]-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[2-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-(cyclobutanecarbonylamino)phenoxy]-1-methylpyrazole-3-carboxylic acid (CID 83275606) is 5-[2-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-(cyclobutanecarbonylamino)phenoxy]-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[2-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-(cyclobutanecarbonylamino)phenoxy]-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[2-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-(cyclobutanecarbonylamino)phenoxy]-1-methylpyrazole-3-carboxylic acid is Cn1nc(C(=O)O)cc1Oc1ccc(NC(=O)C2CCC2)cc1S(=O)(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 5-[2-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-(cyclobutanecarbonylamino)phenoxy]-1-methylpyrazole-3-carboxylic acid?
The InChIKey is OIRFNXOXGAPYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O8S/c1-28-22(11-17(27-28)24(30)31)36-19-8-6-16(26-23(29)15-3-2-4-15)10-21(19)37(32,33)25-12-14-5-7-18-20(9-14)35-13-34-18/h5-11,15,25H,2-4,12-13H2,1H3,(H,26,29)(H,30,31).
What are the key properties of 5-[2-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-(cyclobutanecarbonylamino)phenoxy]-1-methylpyrazole-3-carboxylic acid?
5-[2-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-(cyclobutanecarbonylamino)phenoxy]-1-methylpyrazole-3-carboxylic acid has a molecular weight of 528.54 g/mol, XLogP of 2.86, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-(cyclobutanecarbonylamino)phenoxy]-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 83275606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).