3-chloro-5-[[2,4-difluoro-5-[2-[3-(hydroxymethyl)azetidin-1-yl]phenyl]phenyl]sulfamoyl]-4-methoxybenzoic acid

C24H21ClF2N2O6S — CID 170315224

IUPAC3-chloro-5-[[2,4-difluoro-5-[2-[3-(hydroxymethyl)azetidin-1-yl]phenyl]phenyl]sulfamoyl]-4-methoxybenzoic acid
SMILESCOc1c(Cl)cc(C(=O)O)cc1S(=O)(=O)Nc1cc(-c2ccccc2N2CC(CO)C2)c(F)cc1F
InChIInChI=1S/C24H21ClF2N2O6S/c1-35-23-17(25)6-14(24(31)32)7-22(23)36(33,34)28-20-8-16(18(26)9-19(20)27)15-4-2-3-5-21(15)29-10-13(11-29)12-30/h2-9,13,28,30H,10-12H2,1H3,(H,31,32)
InChIKeyWWEYRKPEUODOBP-UHFFFAOYSA-N
MW538.96 g/mol
LogP4.22
Rot. Bonds8

About 3-chloro-5-[[2,4-difluoro-5-[2-[3-(hydroxymethyl)azetidin-1-yl]phenyl]phenyl]sulfamoyl]-4-methoxybenzoic acid

3-chloro-5-[[2,4-difluoro-5-[2-[3-(hydroxymethyl)azetidin-1-yl]phenyl]phenyl]sulfamoyl]-4-methoxybenzoic acid (PubChem CID 170315224) has the molecular formula C24H21ClF2N2O6S and a molecular weight of 538.96 g/mol. Its IUPAC name is 3-chloro-5-[[2,4-difluoro-5-[2-[3-(hydroxymethyl)azetidin-1-yl]phenyl]phenyl]sulfamoyl]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-chloro-5-[[2,4-difluoro-5-[2-[3-(hydroxymethyl)azetidin-1-yl]phenyl]phenyl]sulfamoyl]-4-methoxybenzoic acid
PubChem CID170315224
Molecular FormulaC24H21ClF2N2O6S
Molecular Weight538.96 g/mol
Exact Mass538.08
IUPAC Name3-chloro-5-[[2,4-difluoro-5-[2-[3-(hydroxymethyl)azetidin-1-yl]phenyl]phenyl]sulfamoyl]-4-methoxybenzoic acid
SMILESCOc1c(Cl)cc(C(=O)O)cc1S(=O)(=O)Nc1cc(-c2ccccc2N2CC(CO)C2)c(F)cc1F
InChIInChI=1S/C24H21ClF2N2O6S/c1-35-23-17(25)6-14(24(31)32)7-22(23)36(33,34)28-20-8-16(18(26)9-19(20)27)15-4-2-3-5-21(15)29-10-13(11-29)12-30/h2-9,13,28,30H,10-12H2,1H3,(H,31,32)
InChIKeyWWEYRKPEUODOBP-UHFFFAOYSA-N
XLogP4.22
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.96
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-chloro-5-[[2,4-difluoro-5-[2-[3-(hydroxymethyl)azetidin-1-yl]phenyl]phenyl]sulfamoyl]-4-methoxybenzoic 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

methyl 3-[[5-[2-(2-bromoethoxy)phenyl]-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-methoxybenzoate
CID 170315165
tert-butyl N-[2-[2-[5-[[3-chloro-5-[(dimethylaminomethylideneamino)carbamoyl]-2-methoxyphenyl]sulfonylamino]-2,4-difluorophenyl]phenoxy]ethyl]carbamate
CID 174144158
ethyl 3-chloro-5-[(2,4-difluoro-5-phenylphenyl)sulfamoyl]-4-hydroxybenzoate
CID 146545997
3-chloro-5-[(2,4-difluoro-5-phenylphenyl)sulfamoyl]-4-hydroxy-N-methylbenzamide
CID 146545980
5-(azetidine-1-carbonyl)-N-(2,4-difluoro-5-phenylphenyl)-2-methoxybenzenesulfonamide
CID 146545954
2-[2-[3-[[3-chloro-5-(hydroxymethyl)-2-methoxyphenyl]sulfonylamino]-4-fluorophenyl]phenoxy]acetic acid
CID 170315108
3,4-dichloro-5-[(2-fluorophenyl)sulfamoyl]benzoic acid
CID 2380504
3,5-dichloro-N-(2,4-difluoro-5-phenylphenyl)-2-hydroxybenzenesulfonamide
CID 146545747
3-chloro-5-[(2,3-difluoro-5-phenylphenyl)sulfamoyl]-4-hydroxybenzoic acid
CID 146545712
methyl 3-[[5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-(difluoromethyl)benzoate
CID 170568475
3-chloro-N-(2,4-difluoro-5-phenylphenyl)-2-hydroxy-5-(trifluoromethyl)benzenesulfonamide
CID 146545724
3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxybenzoic acid
CID 8707053

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[2,4-difluoro-5-[2-[3-(hydroxymethyl)azetidin-1-yl]phenyl]phenyl]sulfamoyl]-4-methoxybenzoic acid?
The IUPAC name of 3-chloro-5-[[2,4-difluoro-5-[2-[3-(hydroxymethyl)azetidin-1-yl]phenyl]phenyl]sulfamoyl]-4-methoxybenzoic acid (CID 170315224) is 3-chloro-5-[[2,4-difluoro-5-[2-[3-(hydroxymethyl)azetidin-1-yl]phenyl]phenyl]sulfamoyl]-4-methoxybenzoic acid.
What is the SMILES notation for 3-chloro-5-[[2,4-difluoro-5-[2-[3-(hydroxymethyl)azetidin-1-yl]phenyl]phenyl]sulfamoyl]-4-methoxybenzoic acid?
The canonical SMILES for 3-chloro-5-[[2,4-difluoro-5-[2-[3-(hydroxymethyl)azetidin-1-yl]phenyl]phenyl]sulfamoyl]-4-methoxybenzoic acid is COc1c(Cl)cc(C(=O)O)cc1S(=O)(=O)Nc1cc(-c2ccccc2N2CC(CO)C2)c(F)cc1F.
What is the InChIKey of 3-chloro-5-[[2,4-difluoro-5-[2-[3-(hydroxymethyl)azetidin-1-yl]phenyl]phenyl]sulfamoyl]-4-methoxybenzoic acid?
The InChIKey is WWEYRKPEUODOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF2N2O6S/c1-35-23-17(25)6-14(24(31)32)7-22(23)36(33,34)28-20-8-16(18(26)9-19(20)27)15-4-2-3-5-21(15)29-10-13(11-29)12-30/h2-9,13,28,30H,10-12H2,1H3,(H,31,32).
What are the key properties of 3-chloro-5-[[2,4-difluoro-5-[2-[3-(hydroxymethyl)azetidin-1-yl]phenyl]phenyl]sulfamoyl]-4-methoxybenzoic acid?
3-chloro-5-[[2,4-difluoro-5-[2-[3-(hydroxymethyl)azetidin-1-yl]phenyl]phenyl]sulfamoyl]-4-methoxybenzoic acid has a molecular weight of 538.96 g/mol, XLogP of 4.22, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[2,4-difluoro-5-[2-[3-(hydroxymethyl)azetidin-1-yl]phenyl]phenyl]sulfamoyl]-4-methoxybenzoic acid is sourced from PubChem (CID 170315224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).