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

C21H23N3O4S — CID 44605020

IUPAC2-[[3-[1-(3-methylbutyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid
SMILESCC(C)CCn1cc(-c2cccc(S(=O)(=O)Nc3ccccc3C(=O)O)c2)cn1
InChIInChI=1S/C21H23N3O4S/c1-15(2)10-11-24-14-17(13-22-24)16-6-5-7-18(12-16)29(27,28)23-20-9-4-3-8-19(20)21(25)26/h3-9,12-15,23H,10-11H2,1-2H3,(H,25,26)
InChIKeyAWKXLFDEOJCVLB-UHFFFAOYSA-N
MW413.50 g/mol
LogP4.10
Rot. Bonds8

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

2-[[3-[1-(3-methylbutyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid (PubChem CID 44605020) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 2-[[3-[1-(3-methylbutyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[[3-[1-(3-methylbutyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid
PubChem CID44605020
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name2-[[3-[1-(3-methylbutyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid
SMILESCC(C)CCn1cc(-c2cccc(S(=O)(=O)Nc3ccccc3C(=O)O)c2)cn1
InChIInChI=1S/C21H23N3O4S/c1-15(2)10-11-24-14-17(13-22-24)16-6-5-7-18(12-16)29(27,28)23-20-9-4-3-8-19(20)21(25)26/h3-9,12-15,23H,10-11H2,1-2H3,(H,25,26)
InChIKeyAWKXLFDEOJCVLB-UHFFFAOYSA-N
XLogP4.10
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[1-(3-methylbutyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid?
The IUPAC name of 2-[[3-[1-(3-methylbutyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid (CID 44605020) is 2-[[3-[1-(3-methylbutyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[[3-[1-(3-methylbutyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 2-[[3-[1-(3-methylbutyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid is CC(C)CCn1cc(-c2cccc(S(=O)(=O)Nc3ccccc3C(=O)O)c2)cn1.
What is the InChIKey of 2-[[3-[1-(3-methylbutyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid?
The InChIKey is AWKXLFDEOJCVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-15(2)10-11-24-14-17(13-22-24)16-6-5-7-18(12-16)29(27,28)23-20-9-4-3-8-19(20)21(25)26/h3-9,12-15,23H,10-11H2,1-2H3,(H,25,26).
What are the key properties of 2-[[3-[1-(3-methylbutyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid?
2-[[3-[1-(3-methylbutyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid has a molecular weight of 413.50 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[1-(3-methylbutyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 44605020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).