benzyl 2,3,4,5-tetrafluoro-6-[(3-fluoro-4-methoxyphenyl)sulfamoyl]benzoate

C21H14F5NO5S — CID 155578382

IUPACbenzyl 2,3,4,5-tetrafluoro-6-[(3-fluoro-4-methoxyphenyl)sulfamoyl]benzoate
SMILESCOc1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2C(=O)OCc2ccccc2)cc1F
InChIInChI=1S/C21H14F5NO5S/c1-31-14-8-7-12(9-13(14)22)27-33(29,30)20-15(16(23)17(24)18(25)19(20)26)21(28)32-10-11-5-3-2-4-6-11/h2-9,27H,10H2,1H3
InChIKeyUTLPNIRYIKCXBQ-UHFFFAOYSA-N
MW487.40 g/mol
LogP4.55
Rot. Bonds7

About benzyl 2,3,4,5-tetrafluoro-6-[(3-fluoro-4-methoxyphenyl)sulfamoyl]benzoate

benzyl 2,3,4,5-tetrafluoro-6-[(3-fluoro-4-methoxyphenyl)sulfamoyl]benzoate (PubChem CID 155578382) has the molecular formula C21H14F5NO5S and a molecular weight of 487.40 g/mol. Its IUPAC name is benzyl 2,3,4,5-tetrafluoro-6-[(3-fluoro-4-methoxyphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namebenzyl 2,3,4,5-tetrafluoro-6-[(3-fluoro-4-methoxyphenyl)sulfamoyl]benzoate
PubChem CID155578382
Molecular FormulaC21H14F5NO5S
Molecular Weight487.40 g/mol
Exact Mass487.05
IUPAC Namebenzyl 2,3,4,5-tetrafluoro-6-[(3-fluoro-4-methoxyphenyl)sulfamoyl]benzoate
SMILESCOc1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2C(=O)OCc2ccccc2)cc1F
InChIInChI=1S/C21H14F5NO5S/c1-31-14-8-7-12(9-13(14)22)27-33(29,30)20-15(16(23)17(24)18(25)19(20)26)21(28)32-10-11-5-3-2-4-6-11/h2-9,27H,10H2,1H3
InChIKeyUTLPNIRYIKCXBQ-UHFFFAOYSA-N
XLogP4.55
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.40
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2,3,4,5-tetrafluoro-6-[(3-fluoro-4-methoxyphenyl)sulfamoyl]benzoic acid
CID 155578468
benzyl 2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-3,4,5,6-tetrafluorobenzoate
CID 155578355
(3-fluoro-4-methoxyphenyl)methyl 2,6-dimethoxybenzoate
CID 2629779
2-amino-N-(3-fluoro-4-methoxyphenyl)-6-methylbenzenesulfonamide
CID 43452572
2,3,4-trifluoro-N-(3-fluoro-4-methoxyphenyl)benzenesulfonamide
CID 12016875
(3-fluoro-4-methoxyphenyl)methyl 4-phenylmethoxybenzoate
CID 7221984
benzyl 5-[(4-methoxy-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 2946060
(3-fluoro-4-methoxyphenyl)methyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8576074
N-(3-methoxy-4-phenylmethoxyphenyl)benzenesulfonamide
CID 71390494
benzyl 2-methoxy-6-(trifluoromethylsulfonyloxy)benzoate
CID 22626111
4-[(3-fluoro-4-methoxyphenyl)sulfamoyl]butanoic acid
CID 43380723
(3-fluoro-4-methoxyphenyl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7913575

Frequently Asked Questions

What is the IUPAC name of benzyl 2,3,4,5-tetrafluoro-6-[(3-fluoro-4-methoxyphenyl)sulfamoyl]benzoate?
The IUPAC name of benzyl 2,3,4,5-tetrafluoro-6-[(3-fluoro-4-methoxyphenyl)sulfamoyl]benzoate (CID 155578382) is benzyl 2,3,4,5-tetrafluoro-6-[(3-fluoro-4-methoxyphenyl)sulfamoyl]benzoate.
What is the SMILES notation for benzyl 2,3,4,5-tetrafluoro-6-[(3-fluoro-4-methoxyphenyl)sulfamoyl]benzoate?
The canonical SMILES for benzyl 2,3,4,5-tetrafluoro-6-[(3-fluoro-4-methoxyphenyl)sulfamoyl]benzoate is COc1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2C(=O)OCc2ccccc2)cc1F.
What is the InChIKey of benzyl 2,3,4,5-tetrafluoro-6-[(3-fluoro-4-methoxyphenyl)sulfamoyl]benzoate?
The InChIKey is UTLPNIRYIKCXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F5NO5S/c1-31-14-8-7-12(9-13(14)22)27-33(29,30)20-15(16(23)17(24)18(25)19(20)26)21(28)32-10-11-5-3-2-4-6-11/h2-9,27H,10H2,1H3.
What are the key properties of benzyl 2,3,4,5-tetrafluoro-6-[(3-fluoro-4-methoxyphenyl)sulfamoyl]benzoate?
benzyl 2,3,4,5-tetrafluoro-6-[(3-fluoro-4-methoxyphenyl)sulfamoyl]benzoate has a molecular weight of 487.40 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,3,4,5-tetrafluoro-6-[(3-fluoro-4-methoxyphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 155578382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).