2-[[4-[[3-butyl-5-(2-hydroxyethoxy)-1-methylpyrazol-4-yl]methyl]phenyl]carbamoyl]benzenesulfonic acid

C24H29N3O6S — CID 10096964

IUPAC2-[[4-[[3-butyl-5-(2-hydroxyethoxy)-1-methylpyrazol-4-yl]methyl]phenyl]carbamoyl]benzenesulfonic acid
SMILESCCCCc1nn(C)c(OCCO)c1Cc1ccc(NC(=O)c2ccccc2S(=O)(=O)O)cc1
InChIInChI=1S/C24H29N3O6S/c1-3-4-8-21-20(24(27(2)26-21)33-15-14-28)16-17-10-12-18(13-11-17)25-23(29)19-7-5-6-9-22(19)34(30,31)32/h5-7,9-13,28H,3-4,8,14-16H2,1-2H3,(H,25,29)(H,30,31,32)
InChIKeyXSNUBOMXCOLGOO-UHFFFAOYSA-N
MW487.58 g/mol
LogP3.22
Rot. Bonds11

About 2-[[4-[[3-butyl-5-(2-hydroxyethoxy)-1-methylpyrazol-4-yl]methyl]phenyl]carbamoyl]benzenesulfonic acid

2-[[4-[[3-butyl-5-(2-hydroxyethoxy)-1-methylpyrazol-4-yl]methyl]phenyl]carbamoyl]benzenesulfonic acid (PubChem CID 10096964) has the molecular formula C24H29N3O6S and a molecular weight of 487.58 g/mol. Its IUPAC name is 2-[[4-[[3-butyl-5-(2-hydroxyethoxy)-1-methylpyrazol-4-yl]methyl]phenyl]carbamoyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[[4-[[3-butyl-5-(2-hydroxyethoxy)-1-methylpyrazol-4-yl]methyl]phenyl]carbamoyl]benzenesulfonic acid
PubChem CID10096964
Molecular FormulaC24H29N3O6S
Molecular Weight487.58 g/mol
Exact Mass487.18
IUPAC Name2-[[4-[[3-butyl-5-(2-hydroxyethoxy)-1-methylpyrazol-4-yl]methyl]phenyl]carbamoyl]benzenesulfonic acid
SMILESCCCCc1nn(C)c(OCCO)c1Cc1ccc(NC(=O)c2ccccc2S(=O)(=O)O)cc1
InChIInChI=1S/C24H29N3O6S/c1-3-4-8-21-20(24(27(2)26-21)33-15-14-28)16-17-10-12-18(13-11-17)25-23(29)19-7-5-6-9-22(19)34(30,31)32/h5-7,9-13,28H,3-4,8,14-16H2,1-2H3,(H,25,29)(H,30,31,32)
InChIKeyXSNUBOMXCOLGOO-UHFFFAOYSA-N
XLogP3.22
TPSA130.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[3-butyl-5-(hydroxymethyl)-1-methylpyrazol-4-yl]methyl]phenyl]benzoic acid
CID 67939623
2-butoxy-N-[4-[[4-[(2-butoxybenzoyl)amino]phenyl]methyl]phenyl]benzamide
CID 4941899
2-[[4-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]carbamoyl]benzenesulfonic acid
CID 21032553
N-(4-ethylphenyl)-2-ethylsulfonylbenzamide
CID 16604948
N-(4-butylphenyl)-2-sulfanylbenzamide
CID 107022706
N-[4-(2-hydroxyethoxy)phenyl]-2-methylbenzamide
CID 111116241
2-butoxy-N-[4-(diethylsulfamoyl)phenyl]benzamide
CID 4940978
4-[[4-[2-(benzenesulfonylcarbamoyl)phenyl]phenyl]methyl]-3-butyl-1-(2-chlorophenyl)pyrazole-5-carboxylic acid
CID 67868899
2-heptoxycarbonylbenzenesulfonic acid
CID 18786841
2-[[4-[(4-methylphenyl)diazenyl]phenyl]carbamoyl]benzenesulfonic acid
CID 4144466
N-(4-butylphenyl)-2-methylsulfanylbenzamide
CID 2228351
2-[(4-decoxyphenyl)carbamoyl]benzoic acid
CID 51001456

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3-butyl-5-(2-hydroxyethoxy)-1-methylpyrazol-4-yl]methyl]phenyl]carbamoyl]benzenesulfonic acid?
The IUPAC name of 2-[[4-[[3-butyl-5-(2-hydroxyethoxy)-1-methylpyrazol-4-yl]methyl]phenyl]carbamoyl]benzenesulfonic acid (CID 10096964) is 2-[[4-[[3-butyl-5-(2-hydroxyethoxy)-1-methylpyrazol-4-yl]methyl]phenyl]carbamoyl]benzenesulfonic acid.
What is the SMILES notation for 2-[[4-[[3-butyl-5-(2-hydroxyethoxy)-1-methylpyrazol-4-yl]methyl]phenyl]carbamoyl]benzenesulfonic acid?
The canonical SMILES for 2-[[4-[[3-butyl-5-(2-hydroxyethoxy)-1-methylpyrazol-4-yl]methyl]phenyl]carbamoyl]benzenesulfonic acid is CCCCc1nn(C)c(OCCO)c1Cc1ccc(NC(=O)c2ccccc2S(=O)(=O)O)cc1.
What is the InChIKey of 2-[[4-[[3-butyl-5-(2-hydroxyethoxy)-1-methylpyrazol-4-yl]methyl]phenyl]carbamoyl]benzenesulfonic acid?
The InChIKey is XSNUBOMXCOLGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O6S/c1-3-4-8-21-20(24(27(2)26-21)33-15-14-28)16-17-10-12-18(13-11-17)25-23(29)19-7-5-6-9-22(19)34(30,31)32/h5-7,9-13,28H,3-4,8,14-16H2,1-2H3,(H,25,29)(H,30,31,32).
What are the key properties of 2-[[4-[[3-butyl-5-(2-hydroxyethoxy)-1-methylpyrazol-4-yl]methyl]phenyl]carbamoyl]benzenesulfonic acid?
2-[[4-[[3-butyl-5-(2-hydroxyethoxy)-1-methylpyrazol-4-yl]methyl]phenyl]carbamoyl]benzenesulfonic acid has a molecular weight of 487.58 g/mol, XLogP of 3.22, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[3-butyl-5-(2-hydroxyethoxy)-1-methylpyrazol-4-yl]methyl]phenyl]carbamoyl]benzenesulfonic acid is sourced from PubChem (CID 10096964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).