2-[[4-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid

C24H21N3O4S — CID 162495903

IUPAC2-[[4-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid
SMILESCc1ccccc1Cn1cc(-c2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2)cn1
InChIInChI=1S/C24H21N3O4S/c1-17-6-2-3-7-19(17)15-27-16-20(14-25-27)18-10-12-21(13-11-18)32(30,31)26-23-9-5-4-8-22(23)24(28)29/h2-14,16,26H,15H2,1H3,(H,28,29)
InChIKeyDBQZIAKNDMKMQQ-UHFFFAOYSA-N
MW447.52 g/mol
LogP4.41
Rot. Bonds7

About 2-[[4-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid

2-[[4-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid (PubChem CID 162495903) has the molecular formula C24H21N3O4S and a molecular weight of 447.52 g/mol. Its IUPAC name is 2-[[4-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[[4-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid
PubChem CID162495903
Molecular FormulaC24H21N3O4S
Molecular Weight447.52 g/mol
Exact Mass447.13
IUPAC Name2-[[4-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid
SMILESCc1ccccc1Cn1cc(-c2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2)cn1
InChIInChI=1S/C24H21N3O4S/c1-17-6-2-3-7-19(17)15-27-16-20(14-25-27)18-10-12-21(13-11-18)32(30,31)26-23-9-5-4-8-22(23)24(28)29/h2-14,16,26H,15H2,1H3,(H,28,29)
InChIKeyDBQZIAKNDMKMQQ-UHFFFAOYSA-N
XLogP4.41
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid
CID 44605019
N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzenesulfonamide
CID 22203135
2-[(4-carboxyphenyl)sulfonylamino]benzoic acid
CID 763907
2-[4-[(2-methylphenyl)sulfamoyl]pyrazol-1-yl]acetic acid
CID 43511079
4-fluoro-N-[2-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 35342590
2-[(4-acetamidophenyl)sulfonylamino]benzoic acid
CID 3863821
2-[(4-chloro-3-methylphenyl)sulfonylamino]benzoic acid
CID 962498
4-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]benzenesulfonamide
CID 19578079
2-[[5-methyl-2-[(4-methylphenyl)sulfonylamino]benzoyl]amino]benzoic acid
CID 23378599
N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-2-phenylacetamide
CID 19346309
2-[[3-(4-fluorophenyl)phenyl]sulfonylamino]benzoic acid
CID 123387963
3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]aniline
CID 63338103

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid?
The IUPAC name of 2-[[4-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid (CID 162495903) is 2-[[4-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[[4-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 2-[[4-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid is Cc1ccccc1Cn1cc(-c2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2)cn1.
What is the InChIKey of 2-[[4-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid?
The InChIKey is DBQZIAKNDMKMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S/c1-17-6-2-3-7-19(17)15-27-16-20(14-25-27)18-10-12-21(13-11-18)32(30,31)26-23-9-5-4-8-22(23)24(28)29/h2-14,16,26H,15H2,1H3,(H,28,29).
What are the key properties of 2-[[4-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid?
2-[[4-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid has a molecular weight of 447.52 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 162495903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).