5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethylsulfamoyl]-2-methylbenzoic acid

C16H14ClF3N2O4S2 — CID 45445590

IUPAC5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethylsulfamoyl]-2-methylbenzoic acid
SMILESCc1ccc(S(=O)(=O)NCCSc2ncc(C(F)(F)F)cc2Cl)cc1C(=O)O
InChIInChI=1S/C16H14ClF3N2O4S2/c1-9-2-3-11(7-12(9)15(23)24)28(25,26)22-4-5-27-14-13(17)6-10(8-21-14)16(18,19)20/h2-3,6-8,22H,4-5H2,1H3,(H,23,24)
InChIKeyLDWIJWABQSHRBC-UHFFFAOYSA-N
MW454.88 g/mol
LogP3.83
Rot. Bonds7

About 5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethylsulfamoyl]-2-methylbenzoic acid

5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethylsulfamoyl]-2-methylbenzoic acid (PubChem CID 45445590) has the molecular formula C16H14ClF3N2O4S2 and a molecular weight of 454.88 g/mol. Its IUPAC name is 5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethylsulfamoyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethylsulfamoyl]-2-methylbenzoic acid
PubChem CID45445590
Molecular FormulaC16H14ClF3N2O4S2
Molecular Weight454.88 g/mol
Exact Mass454.00
IUPAC Name5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethylsulfamoyl]-2-methylbenzoic acid
SMILESCc1ccc(S(=O)(=O)NCCSc2ncc(C(F)(F)F)cc2Cl)cc1C(=O)O
InChIInChI=1S/C16H14ClF3N2O4S2/c1-9-2-3-11(7-12(9)15(23)24)28(25,26)22-4-5-27-14-13(17)6-10(8-21-14)16(18,19)20/h2-3,6-8,22H,4-5H2,1H3,(H,23,24)
InChIKeyLDWIJWABQSHRBC-UHFFFAOYSA-N
XLogP3.83
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.88
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethylsulfamoyl]-2-methylbenzoic acid?
The IUPAC name of 5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethylsulfamoyl]-2-methylbenzoic acid (CID 45445590) is 5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethylsulfamoyl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethylsulfamoyl]-2-methylbenzoic acid?
The canonical SMILES for 5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethylsulfamoyl]-2-methylbenzoic acid is Cc1ccc(S(=O)(=O)NCCSc2ncc(C(F)(F)F)cc2Cl)cc1C(=O)O.
What is the InChIKey of 5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethylsulfamoyl]-2-methylbenzoic acid?
The InChIKey is LDWIJWABQSHRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N2O4S2/c1-9-2-3-11(7-12(9)15(23)24)28(25,26)22-4-5-27-14-13(17)6-10(8-21-14)16(18,19)20/h2-3,6-8,22H,4-5H2,1H3,(H,23,24).
What are the key properties of 5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethylsulfamoyl]-2-methylbenzoic acid?
5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethylsulfamoyl]-2-methylbenzoic acid has a molecular weight of 454.88 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethylsulfamoyl]-2-methylbenzoic acid is sourced from PubChem (CID 45445590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).