[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate

C17H16F2N2O6S2 — CID 16518454

IUPAC[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
SMILESCOc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C17H16F2N2O6S2/c1-26-14-7-6-12(29(20,24)25)8-13(14)16(23)27-9-15(22)21-10-2-4-11(5-3-10)28-17(18)19/h2-8,17H,9H2,1H3,(H,21,22)(H2,20,24,25)
InChIKeyKELDEDQBOBCKOZ-UHFFFAOYSA-N
MW446.45 g/mol
LogP2.45
Rot. Bonds8

About [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate

[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate (PubChem CID 16518454) has the molecular formula C17H16F2N2O6S2 and a molecular weight of 446.45 g/mol. Its IUPAC name is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
PubChem CID16518454
Molecular FormulaC17H16F2N2O6S2
Molecular Weight446.45 g/mol
Exact Mass446.04
IUPAC Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
SMILESCOc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C17H16F2N2O6S2/c1-26-14-7-6-12(29(20,24)25)8-13(14)16(23)27-9-15(22)21-10-2-4-11(5-3-10)28-17(18)19/h2-8,17H,9H2,1H3,(H,21,22)(H2,20,24,25)
InChIKeyKELDEDQBOBCKOZ-UHFFFAOYSA-N
XLogP2.45
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 16518490
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2,4,5-trimethoxybenzoate
CID 55316135
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 16512532
[2-oxo-2-(propan-2-ylamino)ethyl] 2-methoxy-5-sulfamoylbenzoate
CID 7467931
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 7890743
[2-(4-methoxyanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 7994064
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 4848044
[2-oxo-2-(4-sulfamoylanilino)ethyl] 3-fluoro-4-methoxybenzoate
CID 7522974
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 7662678
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate
CID 2343090
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2360241
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 16518470

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate?
The IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate (CID 16518454) is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate.
What is the SMILES notation for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate?
The canonical SMILES for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate is COc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate?
The InChIKey is KELDEDQBOBCKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O6S2/c1-26-14-7-6-12(29(20,24)25)8-13(14)16(23)27-9-15(22)21-10-2-4-11(5-3-10)28-17(18)19/h2-8,17H,9H2,1H3,(H,21,22)(H2,20,24,25).
What are the key properties of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate?
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate has a molecular weight of 446.45 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate is sourced from PubChem (CID 16518454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).