5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-(cyclopentanecarbonylamino)phenoxy]-1-(2,3-dimethylphenyl)-4-methylpyrazole-3-carboxylic acid

C29H36N4O6S — CID 98274991

IUPAC5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-(cyclopentanecarbonylamino)phenoxy]-1-(2,3-dimethylphenyl)-4-methylpyrazole-3-carboxylic acid
SMILESCC[C@H](C)NS(=O)(=O)c1cc(NC(=O)C2CCCC2)ccc1Oc1c(C)c(C(=O)O)nn1-c1cccc(C)c1C
InChIInChI=1S/C29H36N4O6S/c1-6-18(3)32-40(37,38)25-16-22(30-27(34)21-11-7-8-12-21)14-15-24(25)39-28-20(5)26(29(35)36)31-33(28)23-13-9-10-17(2)19(23)4/h9-10,13-16,18,21,32H,6-8,11-12H2,1-5H3,(H,30,34)(H,35,36)/t18-/m0/s1
InChIKeyQNSFCISSNGJUFW-SFHVURJKSA-N
MW568.70 g/mol
LogP5.49
Rot. Bonds10

About 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-(cyclopentanecarbonylamino)phenoxy]-1-(2,3-dimethylphenyl)-4-methylpyrazole-3-carboxylic acid

5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-(cyclopentanecarbonylamino)phenoxy]-1-(2,3-dimethylphenyl)-4-methylpyrazole-3-carboxylic acid (PubChem CID 98274991) has the molecular formula C29H36N4O6S and a molecular weight of 568.70 g/mol. Its IUPAC name is 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-(cyclopentanecarbonylamino)phenoxy]-1-(2,3-dimethylphenyl)-4-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-(cyclopentanecarbonylamino)phenoxy]-1-(2,3-dimethylphenyl)-4-methylpyrazole-3-carboxylic acid
PubChem CID98274991
Molecular FormulaC29H36N4O6S
Molecular Weight568.70 g/mol
Exact Mass568.24
IUPAC Name5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-(cyclopentanecarbonylamino)phenoxy]-1-(2,3-dimethylphenyl)-4-methylpyrazole-3-carboxylic acid
SMILESCC[C@H](C)NS(=O)(=O)c1cc(NC(=O)C2CCCC2)ccc1Oc1c(C)c(C(=O)O)nn1-c1cccc(C)c1C
InChIInChI=1S/C29H36N4O6S/c1-6-18(3)32-40(37,38)25-16-22(30-27(34)21-11-7-8-12-21)14-15-24(25)39-28-20(5)26(29(35)36)31-33(28)23-13-9-10-17(2)19(23)4/h9-10,13-16,18,21,32H,6-8,11-12H2,1-5H3,(H,30,34)(H,35,36)/t18-/m0/s1
InChIKeyQNSFCISSNGJUFW-SFHVURJKSA-N
XLogP5.49
TPSA139.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.70
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-(cyclopentanecarbonylamino)phenoxy]-1-(2,3-dimethylphenyl)-4-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-(cyclopentanecarbonylamino)phenoxy]-1-(2,3-dimethylphenyl)-4-methylpyrazole-3-carboxylic acid (CID 98274991) is 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-(cyclopentanecarbonylamino)phenoxy]-1-(2,3-dimethylphenyl)-4-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-(cyclopentanecarbonylamino)phenoxy]-1-(2,3-dimethylphenyl)-4-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-(cyclopentanecarbonylamino)phenoxy]-1-(2,3-dimethylphenyl)-4-methylpyrazole-3-carboxylic acid is CC[C@H](C)NS(=O)(=O)c1cc(NC(=O)C2CCCC2)ccc1Oc1c(C)c(C(=O)O)nn1-c1cccc(C)c1C.
What is the InChIKey of 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-(cyclopentanecarbonylamino)phenoxy]-1-(2,3-dimethylphenyl)-4-methylpyrazole-3-carboxylic acid?
The InChIKey is QNSFCISSNGJUFW-SFHVURJKSA-N. The full InChI is InChI=1S/C29H36N4O6S/c1-6-18(3)32-40(37,38)25-16-22(30-27(34)21-11-7-8-12-21)14-15-24(25)39-28-20(5)26(29(35)36)31-33(28)23-13-9-10-17(2)19(23)4/h9-10,13-16,18,21,32H,6-8,11-12H2,1-5H3,(H,30,34)(H,35,36)/t18-/m0/s1.
What are the key properties of 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-(cyclopentanecarbonylamino)phenoxy]-1-(2,3-dimethylphenyl)-4-methylpyrazole-3-carboxylic acid?
5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-(cyclopentanecarbonylamino)phenoxy]-1-(2,3-dimethylphenyl)-4-methylpyrazole-3-carboxylic acid has a molecular weight of 568.70 g/mol, XLogP of 5.49, 10 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-(cyclopentanecarbonylamino)phenoxy]-1-(2,3-dimethylphenyl)-4-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 98274991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).