5-[2-(tert-butylsulfamoyl)-4-(3,3-dimethylbutanoylamino)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid

C27H34N4O6S — CID 83285935

IUPAC5-[2-(tert-butylsulfamoyl)-4-(3,3-dimethylbutanoylamino)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
SMILESCc1c(C(=O)O)nn(-c2ccccc2)c1Oc1ccc(NC(=O)CC(C)(C)C)cc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C27H34N4O6S/c1-17-23(25(33)34)29-31(19-11-9-8-10-12-19)24(17)37-20-14-13-18(28-22(32)16-26(2,3)4)15-21(20)38(35,36)30-27(5,6)7/h8-15,30H,16H2,1-7H3,(H,28,32)(H,33,34)
InChIKeyOFLKSMWCYFPKKT-UHFFFAOYSA-N
MW542.66 g/mol
LogP5.12
Rot. Bonds8

About 5-[2-(tert-butylsulfamoyl)-4-(3,3-dimethylbutanoylamino)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid

5-[2-(tert-butylsulfamoyl)-4-(3,3-dimethylbutanoylamino)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid (PubChem CID 83285935) has the molecular formula C27H34N4O6S and a molecular weight of 542.66 g/mol. Its IUPAC name is 5-[2-(tert-butylsulfamoyl)-4-(3,3-dimethylbutanoylamino)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(tert-butylsulfamoyl)-4-(3,3-dimethylbutanoylamino)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
PubChem CID83285935
Molecular FormulaC27H34N4O6S
Molecular Weight542.66 g/mol
Exact Mass542.22
IUPAC Name5-[2-(tert-butylsulfamoyl)-4-(3,3-dimethylbutanoylamino)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
SMILESCc1c(C(=O)O)nn(-c2ccccc2)c1Oc1ccc(NC(=O)CC(C)(C)C)cc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C27H34N4O6S/c1-17-23(25(33)34)29-31(19-11-9-8-10-12-19)24(17)37-20-14-13-18(28-22(32)16-26(2,3)4)15-21(20)38(35,36)30-27(5,6)7/h8-15,30H,16H2,1-7H3,(H,28,32)(H,33,34)
InChIKeyOFLKSMWCYFPKKT-UHFFFAOYSA-N
XLogP5.12
TPSA139.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.66
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-[4-(3,3-dimethylbutanoylamino)-2-(furan-2-ylmethylsulfamoyl)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
CID 83276755
5-[2-(tert-butylsulfamoyl)-4-(2-methylbutanoylamino)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
CID 83286089
5-[4-(3,3-dimethylbutanoylamino)-2-(furan-2-ylmethylsulfamoyl)phenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxylic acid
CID 83276754
5-[2-(tert-butylsulfamoyl)-4-(cyclopropanecarbonylamino)phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid
CID 83277467
4-methyl-5-[4-(2-methylpropanoylamino)-2-(propan-2-ylsulfamoyl)phenoxy]-1-phenylpyrazole-3-carboxylic acid
CID 83286124
5-[2-(cyclopropylsulfamoyl)-4-(2-methylbutanoylamino)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
CID 91633408
5-[4-(cyclopentanecarbonylamino)-2-(propylsulfamoyl)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
CID 83286218
5-[2-(tert-butylsulfamoyl)-4-[(2-fluorobenzoyl)amino]phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid
CID 91633356
5-[4-(2-ethylbutanoylamino)-2-(furan-2-ylmethylsulfamoyl)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
CID 83276749
5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-(3-methylbutanoylamino)phenoxy]-1-(3-fluorophenyl)-4-methylpyrazole-3-carboxylic acid
CID 98440832
5-[2-(butan-2-ylsulfamoyl)-4-(3-methylbutanoylamino)phenoxy]-1-(3-fluorophenyl)-4-methylpyrazole-3-carboxylic acid
CID 83286145
4-methyl-5-[4-[(2-methylbenzoyl)amino]-2-(propan-2-ylsulfamoyl)phenoxy]-1-(4-methylphenyl)pyrazole-3-carboxylic acid
CID 83272831

Frequently Asked Questions

What is the IUPAC name of 5-[2-(tert-butylsulfamoyl)-4-(3,3-dimethylbutanoylamino)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[2-(tert-butylsulfamoyl)-4-(3,3-dimethylbutanoylamino)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid (CID 83285935) is 5-[2-(tert-butylsulfamoyl)-4-(3,3-dimethylbutanoylamino)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[2-(tert-butylsulfamoyl)-4-(3,3-dimethylbutanoylamino)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[2-(tert-butylsulfamoyl)-4-(3,3-dimethylbutanoylamino)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid is Cc1c(C(=O)O)nn(-c2ccccc2)c1Oc1ccc(NC(=O)CC(C)(C)C)cc1S(=O)(=O)NC(C)(C)C.
What is the InChIKey of 5-[2-(tert-butylsulfamoyl)-4-(3,3-dimethylbutanoylamino)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid?
The InChIKey is OFLKSMWCYFPKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O6S/c1-17-23(25(33)34)29-31(19-11-9-8-10-12-19)24(17)37-20-14-13-18(28-22(32)16-26(2,3)4)15-21(20)38(35,36)30-27(5,6)7/h8-15,30H,16H2,1-7H3,(H,28,32)(H,33,34).
What are the key properties of 5-[2-(tert-butylsulfamoyl)-4-(3,3-dimethylbutanoylamino)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid?
5-[2-(tert-butylsulfamoyl)-4-(3,3-dimethylbutanoylamino)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid has a molecular weight of 542.66 g/mol, XLogP of 5.12, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(tert-butylsulfamoyl)-4-(3,3-dimethylbutanoylamino)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid is sourced from PubChem (CID 83285935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).