2-[2-[3-[[3-chloro-5-(hydroxymethyl)-2-methoxyphenyl]sulfonylamino]-4-fluorophenyl]phenoxy]acetic acid

C22H19ClFNO7S — CID 170315108

IUPAC2-[2-[3-[[3-chloro-5-(hydroxymethyl)-2-methoxyphenyl]sulfonylamino]-4-fluorophenyl]phenoxy]acetic acid
SMILESCOc1c(Cl)cc(CO)cc1S(=O)(=O)Nc1cc(-c2ccccc2OCC(=O)O)ccc1F
InChIInChI=1S/C22H19ClFNO7S/c1-31-22-16(23)8-13(11-26)9-20(22)33(29,30)25-18-10-14(6-7-17(18)24)15-4-2-3-5-19(15)32-12-21(27)28/h2-10,25-26H,11-12H2,1H3,(H,27,28)
InChIKeyZEBCWOZNDHMCCM-UHFFFAOYSA-N
MW495.91 g/mol
LogP3.91
Rot. Bonds9

About 2-[2-[3-[[3-chloro-5-(hydroxymethyl)-2-methoxyphenyl]sulfonylamino]-4-fluorophenyl]phenoxy]acetic acid

2-[2-[3-[[3-chloro-5-(hydroxymethyl)-2-methoxyphenyl]sulfonylamino]-4-fluorophenyl]phenoxy]acetic acid (PubChem CID 170315108) has the molecular formula C22H19ClFNO7S and a molecular weight of 495.91 g/mol. Its IUPAC name is 2-[2-[3-[[3-chloro-5-(hydroxymethyl)-2-methoxyphenyl]sulfonylamino]-4-fluorophenyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[3-[[3-chloro-5-(hydroxymethyl)-2-methoxyphenyl]sulfonylamino]-4-fluorophenyl]phenoxy]acetic acid
PubChem CID170315108
Molecular FormulaC22H19ClFNO7S
Molecular Weight495.91 g/mol
Exact Mass495.06
IUPAC Name2-[2-[3-[[3-chloro-5-(hydroxymethyl)-2-methoxyphenyl]sulfonylamino]-4-fluorophenyl]phenoxy]acetic acid
SMILESCOc1c(Cl)cc(CO)cc1S(=O)(=O)Nc1cc(-c2ccccc2OCC(=O)O)ccc1F
InChIInChI=1S/C22H19ClFNO7S/c1-31-22-16(23)8-13(11-26)9-20(22)33(29,30)25-18-10-14(6-7-17(18)24)15-4-2-3-5-19(15)32-12-21(27)28/h2-10,25-26H,11-12H2,1H3,(H,27,28)
InChIKeyZEBCWOZNDHMCCM-UHFFFAOYSA-N
XLogP3.91
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.91
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-2-fluorophenyl]-3-chloro-5-(hydroxymethyl)-2-methoxybenzenesulfonamide
CID 170568499
2-[2,4-dichloro-6-[(2-fluoro-5-phenylphenyl)sulfamoyl]phenoxy]acetamide
CID 146545931
[2,4-dichloro-6-[(2-fluoro-5-phenylphenyl)sulfamoyl]phenyl] propanoate
CID 146545966
methyl 3-[[5-[2-(2-bromoethoxy)phenyl]-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-methoxybenzoate
CID 170315165
2-[3-[(5-chloro-2-fluorophenyl)sulfamoyl]-4-methoxyphenyl]acetic acid
CID 47060143
3-chloro-5-[[2,4-difluoro-5-[2-[3-(hydroxymethyl)azetidin-1-yl]phenyl]phenyl]sulfamoyl]-4-methoxybenzoic acid
CID 170315224
[2-chloro-6-[(2-fluoro-5-phenylphenyl)sulfamoyl]-4-[hydroxy(methoxy)methyl]phenyl] propanoate
CID 146601077
2-[3-[(2,5-difluorophenyl)sulfamoyl]-4-methoxyphenyl]acetic acid
CID 47060124
tert-butyl N-[2-[2-[5-[[3-chloro-5-[(dimethylaminomethylideneamino)carbamoyl]-2-methoxyphenyl]sulfonylamino]-2,4-difluorophenyl]phenoxy]ethyl]carbamate
CID 174144158
3,5-dichloro-2-hydroxy-N-(2-methoxy-4-phenylphenyl)benzenesulfonamide
CID 146545964
3,5-dichloro-N-(2,4-difluoro-5-phenylphenyl)-2-hydroxybenzenesulfonamide
CID 146545747
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(2-phenylphenoxy)acetate
CID 8919380

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[[3-chloro-5-(hydroxymethyl)-2-methoxyphenyl]sulfonylamino]-4-fluorophenyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[3-[[3-chloro-5-(hydroxymethyl)-2-methoxyphenyl]sulfonylamino]-4-fluorophenyl]phenoxy]acetic acid (CID 170315108) is 2-[2-[3-[[3-chloro-5-(hydroxymethyl)-2-methoxyphenyl]sulfonylamino]-4-fluorophenyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[3-[[3-chloro-5-(hydroxymethyl)-2-methoxyphenyl]sulfonylamino]-4-fluorophenyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[3-[[3-chloro-5-(hydroxymethyl)-2-methoxyphenyl]sulfonylamino]-4-fluorophenyl]phenoxy]acetic acid is COc1c(Cl)cc(CO)cc1S(=O)(=O)Nc1cc(-c2ccccc2OCC(=O)O)ccc1F.
What is the InChIKey of 2-[2-[3-[[3-chloro-5-(hydroxymethyl)-2-methoxyphenyl]sulfonylamino]-4-fluorophenyl]phenoxy]acetic acid?
The InChIKey is ZEBCWOZNDHMCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFNO7S/c1-31-22-16(23)8-13(11-26)9-20(22)33(29,30)25-18-10-14(6-7-17(18)24)15-4-2-3-5-19(15)32-12-21(27)28/h2-10,25-26H,11-12H2,1H3,(H,27,28).
What are the key properties of 2-[2-[3-[[3-chloro-5-(hydroxymethyl)-2-methoxyphenyl]sulfonylamino]-4-fluorophenyl]phenoxy]acetic acid?
2-[2-[3-[[3-chloro-5-(hydroxymethyl)-2-methoxyphenyl]sulfonylamino]-4-fluorophenyl]phenoxy]acetic acid has a molecular weight of 495.91 g/mol, XLogP of 3.91, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[[3-chloro-5-(hydroxymethyl)-2-methoxyphenyl]sulfonylamino]-4-fluorophenyl]phenoxy]acetic acid is sourced from PubChem (CID 170315108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).