2-ethyl-5-[ethyl-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]sulfamoyl]benzoic acid

C17H17F3N2O4S2 — CID 87746321

IUPAC2-ethyl-5-[ethyl-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]sulfamoyl]benzoic acid
SMILESCCc1ccc(S(=O)(=O)N(CC)Sc2ccc(C(F)(F)F)cn2)cc1C(=O)O
InChIInChI=1S/C17H17F3N2O4S2/c1-3-11-5-7-13(9-14(11)16(23)24)28(25,26)22(4-2)27-15-8-6-12(10-21-15)17(18,19)20/h5-10H,3-4H2,1-2H3,(H,23,24)
InChIKeyVAEWWFDXPGOPGU-UHFFFAOYSA-N
MW434.46 g/mol
LogP4.08
Rot. Bonds7

About 2-ethyl-5-[ethyl-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]sulfamoyl]benzoic acid

2-ethyl-5-[ethyl-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]sulfamoyl]benzoic acid (PubChem CID 87746321) has the molecular formula C17H17F3N2O4S2 and a molecular weight of 434.46 g/mol. Its IUPAC name is 2-ethyl-5-[ethyl-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-ethyl-5-[ethyl-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]sulfamoyl]benzoic acid
PubChem CID87746321
Molecular FormulaC17H17F3N2O4S2
Molecular Weight434.46 g/mol
Exact Mass434.06
IUPAC Name2-ethyl-5-[ethyl-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]sulfamoyl]benzoic acid
SMILESCCc1ccc(S(=O)(=O)N(CC)Sc2ccc(C(F)(F)F)cn2)cc1C(=O)O
InChIInChI=1S/C17H17F3N2O4S2/c1-3-11-5-7-13(9-14(11)16(23)24)28(25,26)22(4-2)27-15-8-6-12(10-21-15)17(18,19)20/h5-10H,3-4H2,1-2H3,(H,23,24)
InChIKeyVAEWWFDXPGOPGU-UHFFFAOYSA-N
XLogP4.08
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 55364648
5-[ethyl-(4-ethylphenyl)sulfanylsulfamoyl]-2-methylbenzoic acid
CID 87745897
2-ethyl-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid
CID 115514480
4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole;2-ethyl-5-(methylsulfamoyl)benzoic acid
CID 143163093
5-chlorosulfonyl-2-ethylbenzoic acid
CID 55280877
5-[[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-ethylbenzoic acid
CID 69236405
2-chloro-5-[ethyl-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]benzoic acid
CID 69232129
N,N-diethyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-3H-benzimidazole-5-sulfonamide
CID 35590520
4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]naphthalene-1-carboxylic acid
CID 174508728
methyl 5-[(4-tert-butylphenyl)sulfanyl-ethylsulfamoyl]-2-methylbenzoate
CID 87745404
5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]furan-2-carboxylic acid
CID 62206914
3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pentanoic acid
CID 55180135

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[ethyl-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]sulfamoyl]benzoic acid?
The IUPAC name of 2-ethyl-5-[ethyl-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]sulfamoyl]benzoic acid (CID 87746321) is 2-ethyl-5-[ethyl-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 2-ethyl-5-[ethyl-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]sulfamoyl]benzoic acid?
The canonical SMILES for 2-ethyl-5-[ethyl-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]sulfamoyl]benzoic acid is CCc1ccc(S(=O)(=O)N(CC)Sc2ccc(C(F)(F)F)cn2)cc1C(=O)O.
What is the InChIKey of 2-ethyl-5-[ethyl-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]sulfamoyl]benzoic acid?
The InChIKey is VAEWWFDXPGOPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O4S2/c1-3-11-5-7-13(9-14(11)16(23)24)28(25,26)22(4-2)27-15-8-6-12(10-21-15)17(18,19)20/h5-10H,3-4H2,1-2H3,(H,23,24).
What are the key properties of 2-ethyl-5-[ethyl-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]sulfamoyl]benzoic acid?
2-ethyl-5-[ethyl-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]sulfamoyl]benzoic acid has a molecular weight of 434.46 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[ethyl-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 87746321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).