5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-(cyclopropanecarbonylamino)phenoxy]-1-tert-butyl-4-methylpyrazole-3-carboxylic acid

C23H32N4O6S — CID 98766654

IUPAC5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-(cyclopropanecarbonylamino)phenoxy]-1-tert-butyl-4-methylpyrazole-3-carboxylic acid
SMILESCC[C@H](C)NS(=O)(=O)c1cc(NC(=O)C2CC2)ccc1Oc1c(C)c(C(=O)O)nn1C(C)(C)C
InChIInChI=1S/C23H32N4O6S/c1-7-13(2)26-34(31,32)18-12-16(24-20(28)15-8-9-15)10-11-17(18)33-21-14(3)19(22(29)30)25-27(21)23(4,5)6/h10-13,15,26H,7-9H2,1-6H3,(H,24,28)(H,29,30)/t13-/m0/s1
InChIKeyMQIIVUQMJZCEGH-ZDUSSCGKSA-N
MW492.60 g/mol
LogP3.86
Rot. Bonds9

About 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-(cyclopropanecarbonylamino)phenoxy]-1-tert-butyl-4-methylpyrazole-3-carboxylic acid

5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-(cyclopropanecarbonylamino)phenoxy]-1-tert-butyl-4-methylpyrazole-3-carboxylic acid (PubChem CID 98766654) has the molecular formula C23H32N4O6S and a molecular weight of 492.60 g/mol. Its IUPAC name is 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-(cyclopropanecarbonylamino)phenoxy]-1-tert-butyl-4-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-(cyclopropanecarbonylamino)phenoxy]-1-tert-butyl-4-methylpyrazole-3-carboxylic acid
PubChem CID98766654
Molecular FormulaC23H32N4O6S
Molecular Weight492.60 g/mol
Exact Mass492.20
IUPAC Name5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-(cyclopropanecarbonylamino)phenoxy]-1-tert-butyl-4-methylpyrazole-3-carboxylic acid
SMILESCC[C@H](C)NS(=O)(=O)c1cc(NC(=O)C2CC2)ccc1Oc1c(C)c(C(=O)O)nn1C(C)(C)C
InChIInChI=1S/C23H32N4O6S/c1-7-13(2)26-34(31,32)18-12-16(24-20(28)15-8-9-15)10-11-17(18)33-21-14(3)19(22(29)30)25-27(21)23(4,5)6/h10-13,15,26H,7-9H2,1-6H3,(H,24,28)(H,29,30)/t13-/m0/s1
InChIKeyMQIIVUQMJZCEGH-ZDUSSCGKSA-N
XLogP3.86
TPSA139.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-[2-(butan-2-ylsulfamoyl)-4-(cyclopropanecarbonylamino)phenoxy]-1-(3-fluorophenyl)-4-methylpyrazole-3-carboxylic acid
CID 83286141
5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-(cyclopentanecarbonylamino)phenoxy]-1-(2,3-dimethylphenyl)-4-methylpyrazole-3-carboxylic acid
CID 98274991
5-[4-(cyclopentanecarbonylamino)-2-(propan-2-ylsulfamoyl)phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid
CID 90488405
5-[4-(cyclopropanecarbonylamino)-2-(2-methylpropylsulfamoyl)phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid
CID 83272727
5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-tert-butyl-N-cyclopropyl-4-methylpyrazole-3-carboxamide
CID 97473392
5-[2-(tert-butylsulfamoyl)-4-(cyclopropanecarbonylamino)phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid
CID 83277467
5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-[(4-fluorobenzoyl)amino]phenoxy]-1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid
CID 98444597
5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-tert-butyl-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 97473380
5-[4-(cyclopropanecarbonylamino)-2-(propylsulfamoyl)phenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxylic acid
CID 83286215
5-[4-(cyclopentanecarbonylamino)-2-(propylsulfamoyl)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
CID 83286218
5-[2-(butan-2-ylsulfamoyl)-4-[(2-fluorobenzoyl)amino]phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid
CID 91633270
5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-tert-butyl-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
CID 98441133

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-(cyclopropanecarbonylamino)phenoxy]-1-tert-butyl-4-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-(cyclopropanecarbonylamino)phenoxy]-1-tert-butyl-4-methylpyrazole-3-carboxylic acid (CID 98766654) is 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-(cyclopropanecarbonylamino)phenoxy]-1-tert-butyl-4-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-(cyclopropanecarbonylamino)phenoxy]-1-tert-butyl-4-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-(cyclopropanecarbonylamino)phenoxy]-1-tert-butyl-4-methylpyrazole-3-carboxylic acid is CC[C@H](C)NS(=O)(=O)c1cc(NC(=O)C2CC2)ccc1Oc1c(C)c(C(=O)O)nn1C(C)(C)C.
What is the InChIKey of 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-(cyclopropanecarbonylamino)phenoxy]-1-tert-butyl-4-methylpyrazole-3-carboxylic acid?
The InChIKey is MQIIVUQMJZCEGH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H32N4O6S/c1-7-13(2)26-34(31,32)18-12-16(24-20(28)15-8-9-15)10-11-17(18)33-21-14(3)19(22(29)30)25-27(21)23(4,5)6/h10-13,15,26H,7-9H2,1-6H3,(H,24,28)(H,29,30)/t13-/m0/s1.
What are the key properties of 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-(cyclopropanecarbonylamino)phenoxy]-1-tert-butyl-4-methylpyrazole-3-carboxylic acid?
5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-(cyclopropanecarbonylamino)phenoxy]-1-tert-butyl-4-methylpyrazole-3-carboxylic acid has a molecular weight of 492.60 g/mol, XLogP of 3.86, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-(cyclopropanecarbonylamino)phenoxy]-1-tert-butyl-4-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 98766654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).