5-[(2,5-difluorophenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid

C23H26F2N4O4S — CID 50766939

IUPAC5-[(2,5-difluorophenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid
SMILESCc1nn(C)c(C)c1CCCN(C)c1ccc(NS(=O)(=O)c2cc(F)ccc2F)cc1C(=O)O
InChIInChI=1S/C23H26F2N4O4S/c1-14-18(15(2)29(4)26-14)6-5-11-28(3)21-10-8-17(13-19(21)23(30)31)27-34(32,33)22-12-16(24)7-9-20(22)25/h7-10,12-13,27H,5-6,11H2,1-4H3,(H,30,31)
InChIKeyBMZGGZZTENGFOL-UHFFFAOYSA-N
MW492.55 g/mol
LogP3.88
Rot. Bonds9

About 5-[(2,5-difluorophenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid

5-[(2,5-difluorophenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid (PubChem CID 50766939) has the molecular formula C23H26F2N4O4S and a molecular weight of 492.55 g/mol. Its IUPAC name is 5-[(2,5-difluorophenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid.

Molecular Properties

Compound Name5-[(2,5-difluorophenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid
PubChem CID50766939
Molecular FormulaC23H26F2N4O4S
Molecular Weight492.55 g/mol
Exact Mass492.16
IUPAC Name5-[(2,5-difluorophenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid
SMILESCc1nn(C)c(C)c1CCCN(C)c1ccc(NS(=O)(=O)c2cc(F)ccc2F)cc1C(=O)O
InChIInChI=1S/C23H26F2N4O4S/c1-14-18(15(2)29(4)26-14)6-5-11-28(3)21-10-8-17(13-19(21)23(30)31)27-34(32,33)22-12-16(24)7-9-20(22)25/h7-10,12-13,27H,5-6,11H2,1-4H3,(H,30,31)
InChIKeyBMZGGZZTENGFOL-UHFFFAOYSA-N
XLogP3.88
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 5-[(2,5-difluorophenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-difluorophenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid?
The IUPAC name of 5-[(2,5-difluorophenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid (CID 50766939) is 5-[(2,5-difluorophenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid.
What is the SMILES notation for 5-[(2,5-difluorophenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid?
The canonical SMILES for 5-[(2,5-difluorophenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid is Cc1nn(C)c(C)c1CCCN(C)c1ccc(NS(=O)(=O)c2cc(F)ccc2F)cc1C(=O)O.
What is the InChIKey of 5-[(2,5-difluorophenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid?
The InChIKey is BMZGGZZTENGFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4O4S/c1-14-18(15(2)29(4)26-14)6-5-11-28(3)21-10-8-17(13-19(21)23(30)31)27-34(32,33)22-12-16(24)7-9-20(22)25/h7-10,12-13,27H,5-6,11H2,1-4H3,(H,30,31).
What are the key properties of 5-[(2,5-difluorophenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid?
5-[(2,5-difluorophenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid has a molecular weight of 492.55 g/mol, XLogP of 3.88, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-difluorophenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid is sourced from PubChem (CID 50766939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).