1-tert-butyl-5-[2-(2-methoxyethylsulfamoyl)-4-(thiophene-2-carbonylamino)phenoxy]-4-methylpyrazole-3-carboxylic acid

C23H28N4O7S2 — CID 91633258

IUPAC1-tert-butyl-5-[2-(2-methoxyethylsulfamoyl)-4-(thiophene-2-carbonylamino)phenoxy]-4-methylpyrazole-3-carboxylic acid
SMILESCOCCNS(=O)(=O)c1cc(NC(=O)c2cccs2)ccc1Oc1c(C)c(C(=O)O)nn1C(C)(C)C
InChIInChI=1S/C23H28N4O7S2/c1-14-19(22(29)30)26-27(23(2,3)4)21(14)34-16-9-8-15(25-20(28)17-7-6-12-35-17)13-18(16)36(31,32)24-10-11-33-5/h6-9,12-13,24H,10-11H2,1-5H3,(H,25,28)(H,29,30)
InChIKeyWMHITCKXHPMKTG-UHFFFAOYSA-N
MW536.63 g/mol
LogP3.68
Rot. Bonds10

About 1-tert-butyl-5-[2-(2-methoxyethylsulfamoyl)-4-(thiophene-2-carbonylamino)phenoxy]-4-methylpyrazole-3-carboxylic acid

1-tert-butyl-5-[2-(2-methoxyethylsulfamoyl)-4-(thiophene-2-carbonylamino)phenoxy]-4-methylpyrazole-3-carboxylic acid (PubChem CID 91633258) has the molecular formula C23H28N4O7S2 and a molecular weight of 536.63 g/mol. Its IUPAC name is 1-tert-butyl-5-[2-(2-methoxyethylsulfamoyl)-4-(thiophene-2-carbonylamino)phenoxy]-4-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-5-[2-(2-methoxyethylsulfamoyl)-4-(thiophene-2-carbonylamino)phenoxy]-4-methylpyrazole-3-carboxylic acid
PubChem CID91633258
Molecular FormulaC23H28N4O7S2
Molecular Weight536.63 g/mol
Exact Mass536.14
IUPAC Name1-tert-butyl-5-[2-(2-methoxyethylsulfamoyl)-4-(thiophene-2-carbonylamino)phenoxy]-4-methylpyrazole-3-carboxylic acid
SMILESCOCCNS(=O)(=O)c1cc(NC(=O)c2cccs2)ccc1Oc1c(C)c(C(=O)O)nn1C(C)(C)C
InChIInChI=1S/C23H28N4O7S2/c1-14-19(22(29)30)26-27(23(2,3)4)21(14)34-16-9-8-15(25-20(28)17-7-6-12-35-17)13-18(16)36(31,32)24-10-11-33-5/h6-9,12-13,24H,10-11H2,1-5H3,(H,25,28)(H,29,30)
InChIKeyWMHITCKXHPMKTG-UHFFFAOYSA-N
XLogP3.68
TPSA148.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-4-methyl-5-[2-(propan-2-ylsulfamoyl)-4-(thiophene-2-carbonylamino)phenoxy]pyrazole-3-carboxylic acid
CID 90488397
5-[2-(cyclopropylsulfamoyl)-4-(thiophene-2-carbonylamino)phenoxy]-1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid
CID 83276587
5-[4-(cyclopentanecarbonylamino)-2-(2-methoxyethylsulfamoyl)phenoxy]-1-(2,3-dimethylphenyl)-4-methylpyrazole-3-carboxylic acid
CID 83274519
1,4-dimethyl-5-[4-[(2-methylbenzoyl)amino]-2-(propylsulfamoyl)phenoxy]pyrazole-3-carboxylic acid
CID 83282067
5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-(cyclopropanecarbonylamino)phenoxy]-1-tert-butyl-4-methylpyrazole-3-carboxylic acid
CID 98766654
5-[4-[(3-fluorobenzoyl)amino]-2-(propylsulfamoyl)phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid
CID 83286019
5-[4-(cyclopentanecarbonylamino)-2-(propylsulfamoyl)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
CID 83286218
5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-tert-butyl-N-(2-methoxyethyl)-4-methylpyrazole-3-carboxamide
CID 97473385
5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-[(2-methoxybenzoyl)amino]phenoxy]-4-methyl-1-propan-2-ylpyrazole-3-carboxylic acid
CID 98441862
N-[3-[(3-bromo-4-methoxyphenyl)sulfamoyl]-4-methoxyphenyl]thiophene-2-carboxamide
CID 26875602
N-[3-[[2-(2-methoxyethylamino)acetyl]amino]phenyl]thiophene-2-carboxamide
CID 119701086
5-[4-(cyclopropanecarbonylamino)-2-(propylsulfamoyl)phenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxylic acid
CID 83286215

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-[2-(2-methoxyethylsulfamoyl)-4-(thiophene-2-carbonylamino)phenoxy]-4-methylpyrazole-3-carboxylic acid?
The IUPAC name of 1-tert-butyl-5-[2-(2-methoxyethylsulfamoyl)-4-(thiophene-2-carbonylamino)phenoxy]-4-methylpyrazole-3-carboxylic acid (CID 91633258) is 1-tert-butyl-5-[2-(2-methoxyethylsulfamoyl)-4-(thiophene-2-carbonylamino)phenoxy]-4-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-5-[2-(2-methoxyethylsulfamoyl)-4-(thiophene-2-carbonylamino)phenoxy]-4-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-tert-butyl-5-[2-(2-methoxyethylsulfamoyl)-4-(thiophene-2-carbonylamino)phenoxy]-4-methylpyrazole-3-carboxylic acid is COCCNS(=O)(=O)c1cc(NC(=O)c2cccs2)ccc1Oc1c(C)c(C(=O)O)nn1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-5-[2-(2-methoxyethylsulfamoyl)-4-(thiophene-2-carbonylamino)phenoxy]-4-methylpyrazole-3-carboxylic acid?
The InChIKey is WMHITCKXHPMKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O7S2/c1-14-19(22(29)30)26-27(23(2,3)4)21(14)34-16-9-8-15(25-20(28)17-7-6-12-35-17)13-18(16)36(31,32)24-10-11-33-5/h6-9,12-13,24H,10-11H2,1-5H3,(H,25,28)(H,29,30).
What are the key properties of 1-tert-butyl-5-[2-(2-methoxyethylsulfamoyl)-4-(thiophene-2-carbonylamino)phenoxy]-4-methylpyrazole-3-carboxylic acid?
1-tert-butyl-5-[2-(2-methoxyethylsulfamoyl)-4-(thiophene-2-carbonylamino)phenoxy]-4-methylpyrazole-3-carboxylic acid has a molecular weight of 536.63 g/mol, XLogP of 3.68, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-[2-(2-methoxyethylsulfamoyl)-4-(thiophene-2-carbonylamino)phenoxy]-4-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 91633258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).