[2-chloro-6-[(2-fluoro-5-phenylphenyl)sulfamoyl]-4-[hydroxy(methoxy)methyl]phenyl] propanoate

C23H21ClFNO6S — CID 146601077

IUPAC[2-chloro-6-[(2-fluoro-5-phenylphenyl)sulfamoyl]-4-[hydroxy(methoxy)methyl]phenyl] propanoate
SMILESCCC(=O)Oc1c(Cl)cc(C(O)OC)cc1S(=O)(=O)Nc1cc(-c2ccccc2)ccc1F
InChIInChI=1S/C23H21ClFNO6S/c1-3-21(27)32-22-17(24)11-16(23(28)31-2)13-20(22)33(29,30)26-19-12-15(9-10-18(19)25)14-7-5-4-6-8-14/h4-13,23,26,28H,3H2,1-2H3
InChIKeyOZHABADFTQIQGK-UHFFFAOYSA-N
MW493.94 g/mol
LogP4.90
Rot. Bonds8

About [2-chloro-6-[(2-fluoro-5-phenylphenyl)sulfamoyl]-4-[hydroxy(methoxy)methyl]phenyl] propanoate

[2-chloro-6-[(2-fluoro-5-phenylphenyl)sulfamoyl]-4-[hydroxy(methoxy)methyl]phenyl] propanoate (PubChem CID 146601077) has the molecular formula C23H21ClFNO6S and a molecular weight of 493.94 g/mol. Its IUPAC name is [2-chloro-6-[(2-fluoro-5-phenylphenyl)sulfamoyl]-4-[hydroxy(methoxy)methyl]phenyl] propanoate.

Molecular Properties

Compound Name[2-chloro-6-[(2-fluoro-5-phenylphenyl)sulfamoyl]-4-[hydroxy(methoxy)methyl]phenyl] propanoate
PubChem CID146601077
Molecular FormulaC23H21ClFNO6S
Molecular Weight493.94 g/mol
Exact Mass493.08
IUPAC Name[2-chloro-6-[(2-fluoro-5-phenylphenyl)sulfamoyl]-4-[hydroxy(methoxy)methyl]phenyl] propanoate
SMILESCCC(=O)Oc1c(Cl)cc(C(O)OC)cc1S(=O)(=O)Nc1cc(-c2ccccc2)ccc1F
InChIInChI=1S/C23H21ClFNO6S/c1-3-21(27)32-22-17(24)11-16(23(28)31-2)13-20(22)33(29,30)26-19-12-15(9-10-18(19)25)14-7-5-4-6-8-14/h4-13,23,26,28H,3H2,1-2H3
InChIKeyOZHABADFTQIQGK-UHFFFAOYSA-N
XLogP4.90
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.94
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2,4-dichloro-6-[(2-fluoro-5-phenylphenyl)sulfamoyl]phenyl] propanoate
CID 146545966
2-[2,4-dichloro-6-[(2-fluoro-5-phenylphenyl)sulfamoyl]phenoxy]acetamide
CID 146545931
2-[2-[3-[[3-chloro-5-(hydroxymethyl)-2-methoxyphenyl]sulfonylamino]-4-fluorophenyl]phenoxy]acetic acid
CID 170315108
3,5-dichloro-2-hydroxy-N-(2-methoxy-4-phenylphenyl)benzenesulfonamide
CID 146545964
5-chloro-3-cyano-N-(2-fluoro-5-phenylphenyl)-2-hydroxybenzenesulfonamide
CID 146545879
N-(5-chloro-2-fluorophenyl)-2-hydroxybenzenesulfonamide
CID 81241185
3,5-dichloro-N-(2,4-difluoro-5-phenylphenyl)-2-hydroxybenzenesulfonamide
CID 146545747
4-chloro-3-cyano-N-(2-fluoro-5-phenylphenyl)benzenesulfonamide
CID 146600936
3-chloro-5-[(2,3-difluoro-5-phenylphenyl)sulfamoyl]-4-hydroxybenzoic acid
CID 146545712
N-[5-[2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-2-fluorophenyl]-3-chloro-5-(hydroxymethyl)-2-methoxybenzenesulfonamide
CID 170568499
ethyl 3-chloro-5-[(2,4-difluoro-5-phenylphenyl)sulfamoyl]-4-hydroxybenzoate
CID 146545997
[2-(benzenesulfonamido)phenyl] propanoate
CID 68830136

Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-[(2-fluoro-5-phenylphenyl)sulfamoyl]-4-[hydroxy(methoxy)methyl]phenyl] propanoate?
The IUPAC name of [2-chloro-6-[(2-fluoro-5-phenylphenyl)sulfamoyl]-4-[hydroxy(methoxy)methyl]phenyl] propanoate (CID 146601077) is [2-chloro-6-[(2-fluoro-5-phenylphenyl)sulfamoyl]-4-[hydroxy(methoxy)methyl]phenyl] propanoate.
What is the SMILES notation for [2-chloro-6-[(2-fluoro-5-phenylphenyl)sulfamoyl]-4-[hydroxy(methoxy)methyl]phenyl] propanoate?
The canonical SMILES for [2-chloro-6-[(2-fluoro-5-phenylphenyl)sulfamoyl]-4-[hydroxy(methoxy)methyl]phenyl] propanoate is CCC(=O)Oc1c(Cl)cc(C(O)OC)cc1S(=O)(=O)Nc1cc(-c2ccccc2)ccc1F.
What is the InChIKey of [2-chloro-6-[(2-fluoro-5-phenylphenyl)sulfamoyl]-4-[hydroxy(methoxy)methyl]phenyl] propanoate?
The InChIKey is OZHABADFTQIQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFNO6S/c1-3-21(27)32-22-17(24)11-16(23(28)31-2)13-20(22)33(29,30)26-19-12-15(9-10-18(19)25)14-7-5-4-6-8-14/h4-13,23,26,28H,3H2,1-2H3.
What are the key properties of [2-chloro-6-[(2-fluoro-5-phenylphenyl)sulfamoyl]-4-[hydroxy(methoxy)methyl]phenyl] propanoate?
[2-chloro-6-[(2-fluoro-5-phenylphenyl)sulfamoyl]-4-[hydroxy(methoxy)methyl]phenyl] propanoate has a molecular weight of 493.94 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-6-[(2-fluoro-5-phenylphenyl)sulfamoyl]-4-[hydroxy(methoxy)methyl]phenyl] propanoate is sourced from PubChem (CID 146601077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).