ethyl 3-chloro-5-[(2,4-difluoro-5-phenylphenyl)sulfamoyl]-4-hydroxybenzoate

C21H16ClF2NO5S — CID 146545997

IUPACethyl 3-chloro-5-[(2,4-difluoro-5-phenylphenyl)sulfamoyl]-4-hydroxybenzoate
SMILESCCOC(=O)c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(-c3ccccc3)c(F)cc2F)c1
InChIInChI=1S/C21H16ClF2NO5S/c1-2-30-21(27)13-8-15(22)20(26)19(9-13)31(28,29)25-18-10-14(16(23)11-17(18)24)12-6-4-3-5-7-12/h3-11,25-26H,2H2,1H3
InChIKeyLPAHJFJIVMFBNP-UHFFFAOYSA-N
MW467.88 g/mol
LogP4.97
Rot. Bonds6

About ethyl 3-chloro-5-[(2,4-difluoro-5-phenylphenyl)sulfamoyl]-4-hydroxybenzoate

ethyl 3-chloro-5-[(2,4-difluoro-5-phenylphenyl)sulfamoyl]-4-hydroxybenzoate (PubChem CID 146545997) has the molecular formula C21H16ClF2NO5S and a molecular weight of 467.88 g/mol. Its IUPAC name is ethyl 3-chloro-5-[(2,4-difluoro-5-phenylphenyl)sulfamoyl]-4-hydroxybenzoate.

Molecular Properties

Compound Nameethyl 3-chloro-5-[(2,4-difluoro-5-phenylphenyl)sulfamoyl]-4-hydroxybenzoate
PubChem CID146545997
Molecular FormulaC21H16ClF2NO5S
Molecular Weight467.88 g/mol
Exact Mass467.04
IUPAC Nameethyl 3-chloro-5-[(2,4-difluoro-5-phenylphenyl)sulfamoyl]-4-hydroxybenzoate
SMILESCCOC(=O)c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(-c3ccccc3)c(F)cc2F)c1
InChIInChI=1S/C21H16ClF2NO5S/c1-2-30-21(27)13-8-15(22)20(26)19(9-13)31(28,29)25-18-10-14(16(23)11-17(18)24)12-6-4-3-5-7-12/h3-11,25-26H,2H2,1H3
InChIKeyLPAHJFJIVMFBNP-UHFFFAOYSA-N
XLogP4.97
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.88
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-5-[(2,4-difluoro-5-phenylphenyl)sulfamoyl]-4-hydroxy-N-methylbenzamide
CID 146545980
3,5-dichloro-N-(2,4-difluoro-5-phenylphenyl)-2-hydroxybenzenesulfonamide
CID 146545747
3-chloro-N-(2,4-difluoro-5-phenylphenyl)-2-hydroxy-5-(trifluoromethyl)benzenesulfonamide
CID 146545724
2-[(3,5-dichloro-2-hydroxyphenyl)sulfonylamino]-5-fluoro-4-phenylbenzoic acid
CID 146545806
3-chloro-5-[(2,3-difluoro-5-phenylphenyl)sulfamoyl]-4-hydroxybenzoic acid
CID 146545712
methyl 3-[[5-[2-(2-bromoethoxy)phenyl]-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-methoxybenzoate
CID 170315165
3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxy-N-(4-oxopentyl)benzamide
CID 158372237
5-(azetidine-1-carbonyl)-N-(2,4-difluoro-5-phenylphenyl)-2-methoxybenzenesulfonamide
CID 146545954
ethyl 2-[[4-chloro-3-[[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)carbamoyl]phenyl]sulfamoyl]benzoyl]amino]-4-phenylthiophene-3-carboxylate
CID 3300414
3-chloro-N-(2,4-difluoro-5-phenylphenyl)-5-methylsulfonylbenzenesulfonamide
CID 146545776
3-chloro-N-(2,3-difluoro-5-phenylphenyl)-2-hydroxy-5-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 146545871
methyl 3-chloro-5-[(2,4-difluoro-3-phenylphenyl)methylsulfonyl]-4-hydroxybenzoate
CID 157288321

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-5-[(2,4-difluoro-5-phenylphenyl)sulfamoyl]-4-hydroxybenzoate?
The IUPAC name of ethyl 3-chloro-5-[(2,4-difluoro-5-phenylphenyl)sulfamoyl]-4-hydroxybenzoate (CID 146545997) is ethyl 3-chloro-5-[(2,4-difluoro-5-phenylphenyl)sulfamoyl]-4-hydroxybenzoate.
What is the SMILES notation for ethyl 3-chloro-5-[(2,4-difluoro-5-phenylphenyl)sulfamoyl]-4-hydroxybenzoate?
The canonical SMILES for ethyl 3-chloro-5-[(2,4-difluoro-5-phenylphenyl)sulfamoyl]-4-hydroxybenzoate is CCOC(=O)c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(-c3ccccc3)c(F)cc2F)c1.
What is the InChIKey of ethyl 3-chloro-5-[(2,4-difluoro-5-phenylphenyl)sulfamoyl]-4-hydroxybenzoate?
The InChIKey is LPAHJFJIVMFBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2NO5S/c1-2-30-21(27)13-8-15(22)20(26)19(9-13)31(28,29)25-18-10-14(16(23)11-17(18)24)12-6-4-3-5-7-12/h3-11,25-26H,2H2,1H3.
What are the key properties of ethyl 3-chloro-5-[(2,4-difluoro-5-phenylphenyl)sulfamoyl]-4-hydroxybenzoate?
ethyl 3-chloro-5-[(2,4-difluoro-5-phenylphenyl)sulfamoyl]-4-hydroxybenzoate has a molecular weight of 467.88 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-5-[(2,4-difluoro-5-phenylphenyl)sulfamoyl]-4-hydroxybenzoate is sourced from PubChem (CID 146545997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).