2-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]-5-[[3-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]-3-(methylsulfonylcarbamoyl)phenoxy]azetidin-1-yl]methyl]benzoic acid

C37H32F2N8O10S3 — CID 170354387

IUPAC2-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]-5-[[3-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]-3-(methylsulfonylcarbamoyl)phenoxy]azetidin-1-yl]methyl]benzoic acid
SMILESCS(=O)(=O)NC(=O)c1cc(OC2CN(Cc3ccc(NS(=O)(=O)c4cnn(-c5ccc(F)cc5)c4)c(C(=O)O)c3)C2)ccc1NS(=O)(=O)c1cnn(-c2ccc(F)cc2)c1
InChIInChI=1S/C37H32F2N8O10S3/c1-58(51,52)44-36(48)32-15-28(11-13-34(32)42-59(53,54)30-16-40-46(21-30)26-7-3-24(38)4-8-26)57-29-19-45(20-29)18-23-2-12-35(33(14-23)37(49)50)43-60(55,56)31-17-41-47(22-31)27-9-5-25(39)6-10-27/h2-17,21-22,29,42-43H,18-20H2,1H3,(H,44,48)(H,49,50)
InChIKeyADBHZANGJOTMTH-UHFFFAOYSA-N
MW882.91 g/mol
LogP3.59
Rot. Bonds15

About 2-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]-5-[[3-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]-3-(methylsulfonylcarbamoyl)phenoxy]azetidin-1-yl]methyl]benzoic acid

2-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]-5-[[3-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]-3-(methylsulfonylcarbamoyl)phenoxy]azetidin-1-yl]methyl]benzoic acid (PubChem CID 170354387) has the molecular formula C37H32F2N8O10S3 and a molecular weight of 882.91 g/mol. Its IUPAC name is 2-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]-5-[[3-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]-3-(methylsulfonylcarbamoyl)phenoxy]azetidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]-5-[[3-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]-3-(methylsulfonylcarbamoyl)phenoxy]azetidin-1-yl]methyl]benzoic acid
PubChem CID170354387
Molecular FormulaC37H32F2N8O10S3
Molecular Weight882.91 g/mol
Exact Mass882.14
IUPAC Name2-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]-5-[[3-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]-3-(methylsulfonylcarbamoyl)phenoxy]azetidin-1-yl]methyl]benzoic acid
SMILESCS(=O)(=O)NC(=O)c1cc(OC2CN(Cc3ccc(NS(=O)(=O)c4cnn(-c5ccc(F)cc5)c4)c(C(=O)O)c3)C2)ccc1NS(=O)(=O)c1cnn(-c2ccc(F)cc2)c1
InChIInChI=1S/C37H32F2N8O10S3/c1-58(51,52)44-36(48)32-15-28(11-13-34(32)42-59(53,54)30-16-40-46(21-30)26-7-3-24(38)4-8-26)57-29-19-45(20-29)18-23-2-12-35(33(14-23)37(49)50)43-60(55,56)31-17-41-47(22-31)27-9-5-25(39)6-10-27/h2-17,21-22,29,42-43H,18-20H2,1H3,(H,44,48)(H,49,50)
InChIKeyADBHZANGJOTMTH-UHFFFAOYSA-N
XLogP3.59
TPSA240.99 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.91
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 2-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]-5-[[3-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]-3-(methylsulfonylcarbamoyl)phenoxy]azetidin-1-yl]methyl]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

Related Compounds

5-(azetidin-3-yloxy)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]-N-methylsulfonylbenzamide
CID 170354457
5-[[3-[3-carboxy-4-[2-(4-fluorophenyl)ethylsulfonylamino]phenoxy]azetidin-1-yl]methyl]-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]benzoic acid
CID 170354154
5-[[3-[3-carboxy-4-[[2-[(4-chlorophenyl)methylamino]-2-oxoacetyl]amino]phenoxy]azetidin-1-yl]methyl]-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]benzoic acid
CID 170354551
methyl 5-(azetidin-3-yloxymethyl)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]sulfonylamino]benzoate
CID 170354476
4-methoxy-2-[(1-phenylpyrazol-4-yl)sulfonylamino]benzoic acid
CID 166198354
4-[[1-(4-cyclohexylphenyl)pyrazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid
CID 168726532
methyl 5-[[3-[[3-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]sulfonylamino]oxycarbonylphenyl]methoxy]cyclobutyl]oxymethyl]-2-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]benzoate
CID 170354311
5-hydroxy-2-[(1-methylpyrazol-4-yl)sulfonylamino]benzoic acid
CID 61406079
5-cyclopropyl-4-[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide
CID 118110875
N-(2-cyano-4-fluorophenyl)-1-phenylpyrazole-4-sulfonamide
CID 75522425
4-[(2-carboxy-4-fluorophenyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 51106121
4-fluoro-3-[(1-methylpyrazol-4-yl)sulfonylamino]benzoic acid
CID 47257775

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]-5-[[3-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]-3-(methylsulfonylcarbamoyl)phenoxy]azetidin-1-yl]methyl]benzoic acid?
The IUPAC name of 2-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]-5-[[3-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]-3-(methylsulfonylcarbamoyl)phenoxy]azetidin-1-yl]methyl]benzoic acid (CID 170354387) is 2-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]-5-[[3-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]-3-(methylsulfonylcarbamoyl)phenoxy]azetidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]-5-[[3-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]-3-(methylsulfonylcarbamoyl)phenoxy]azetidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]-5-[[3-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]-3-(methylsulfonylcarbamoyl)phenoxy]azetidin-1-yl]methyl]benzoic acid is CS(=O)(=O)NC(=O)c1cc(OC2CN(Cc3ccc(NS(=O)(=O)c4cnn(-c5ccc(F)cc5)c4)c(C(=O)O)c3)C2)ccc1NS(=O)(=O)c1cnn(-c2ccc(F)cc2)c1.
What is the InChIKey of 2-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]-5-[[3-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]-3-(methylsulfonylcarbamoyl)phenoxy]azetidin-1-yl]methyl]benzoic acid?
The InChIKey is ADBHZANGJOTMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32F2N8O10S3/c1-58(51,52)44-36(48)32-15-28(11-13-34(32)42-59(53,54)30-16-40-46(21-30)26-7-3-24(38)4-8-26)57-29-19-45(20-29)18-23-2-12-35(33(14-23)37(49)50)43-60(55,56)31-17-41-47(22-31)27-9-5-25(39)6-10-27/h2-17,21-22,29,42-43H,18-20H2,1H3,(H,44,48)(H,49,50).
What are the key properties of 2-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]-5-[[3-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]-3-(methylsulfonylcarbamoyl)phenoxy]azetidin-1-yl]methyl]benzoic acid?
2-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]-5-[[3-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]-3-(methylsulfonylcarbamoyl)phenoxy]azetidin-1-yl]methyl]benzoic acid has a molecular weight of 882.91 g/mol, XLogP of 3.59, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]-5-[[3-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]-3-(methylsulfonylcarbamoyl)phenoxy]azetidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 170354387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).