2-[[3-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid

C20H21N3O4S — CID 44605019

IUPAC2-[[3-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid
SMILESCC(C)Cn1cc(-c2cccc(S(=O)(=O)Nc3ccccc3C(=O)O)c2)cn1
InChIInChI=1S/C20H21N3O4S/c1-14(2)12-23-13-16(11-21-23)15-6-5-7-17(10-15)28(26,27)22-19-9-4-3-8-18(19)20(24)25/h3-11,13-14,22H,12H2,1-2H3,(H,24,25)
InChIKeyCXWWMRROYVYVFW-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.71
Rot. Bonds7

About 2-[[3-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid

2-[[3-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid (PubChem CID 44605019) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-[[3-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[[3-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid
PubChem CID44605019
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name2-[[3-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid
SMILESCC(C)Cn1cc(-c2cccc(S(=O)(=O)Nc3ccccc3C(=O)O)c2)cn1
InChIInChI=1S/C20H21N3O4S/c1-14(2)12-23-13-16(11-21-23)15-6-5-7-17(10-15)28(26,27)22-19-9-4-3-8-18(19)20(24)25/h3-11,13-14,22H,12H2,1-2H3,(H,24,25)
InChIKeyCXWWMRROYVYVFW-UHFFFAOYSA-N
XLogP3.71
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid
CID 162495903
2-[[3-(4-fluorophenyl)phenyl]sulfonylamino]benzoic acid
CID 123387963
2-[[3-(2-hydroxyphenyl)phenyl]sulfonylamino]benzoic acid
CID 162219143
2-[3-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]ethanol
CID 166638800
2-[(4-chloro-3-methylphenyl)sulfonylamino]benzoic acid
CID 962498
2-[(4-carboxyphenyl)sulfonylamino]benzoic acid
CID 763907
2-[(5,6-dichloro-3-pyridinyl)sulfonylamino]benzoic acid
CID 64607834
2-(benzenesulfonamido)-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 43977226
2-[(1-ethylpyrazol-4-yl)amino]benzoic acid
CID 62231031
2-[4-(3-bromophenyl)pyrazol-1-yl]-N-[(2R)-butan-2-yl]acetamide
CID 100830551
2-[(4-acetamidophenyl)sulfonylamino]benzoic acid
CID 3863821
N-(2-acetylphenyl)-3-methylbenzenesulfonamide
CID 24694730

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid?
The IUPAC name of 2-[[3-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid (CID 44605019) is 2-[[3-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[[3-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 2-[[3-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid is CC(C)Cn1cc(-c2cccc(S(=O)(=O)Nc3ccccc3C(=O)O)c2)cn1.
What is the InChIKey of 2-[[3-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid?
The InChIKey is CXWWMRROYVYVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-14(2)12-23-13-16(11-21-23)15-6-5-7-17(10-15)28(26,27)22-19-9-4-3-8-18(19)20(24)25/h3-11,13-14,22H,12H2,1-2H3,(H,24,25).
What are the key properties of 2-[[3-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid?
2-[[3-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid has a molecular weight of 399.47 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 44605019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).