3-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylindol-5-yl)methyl]sulfamoyl]benzoic acid

C23H16Cl2F3N3O4S — CID 56953180

IUPAC3-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylindol-5-yl)methyl]sulfamoyl]benzoic acid
SMILESCn1ccc2cc(CN(c3ncc(C(F)(F)F)cc3Cl)S(=O)(=O)c3ccc(C(=O)O)cc3Cl)ccc21
InChIInChI=1S/C23H16Cl2F3N3O4S/c1-30-7-6-14-8-13(2-4-19(14)30)12-31(21-18(25)10-16(11-29-21)23(26,27)28)36(34,35)20-5-3-15(22(32)33)9-17(20)24/h2-11H,12H2,1H3,(H,32,33)
InChIKeyGAOCRJJRTZCRHY-UHFFFAOYSA-N
MW558.37 g/mol
LogP5.99
Rot. Bonds6

About 3-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylindol-5-yl)methyl]sulfamoyl]benzoic acid

3-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylindol-5-yl)methyl]sulfamoyl]benzoic acid (PubChem CID 56953180) has the molecular formula C23H16Cl2F3N3O4S and a molecular weight of 558.37 g/mol. Its IUPAC name is 3-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylindol-5-yl)methyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylindol-5-yl)methyl]sulfamoyl]benzoic acid
PubChem CID56953180
Molecular FormulaC23H16Cl2F3N3O4S
Molecular Weight558.37 g/mol
Exact Mass557.02
IUPAC Name3-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylindol-5-yl)methyl]sulfamoyl]benzoic acid
SMILESCn1ccc2cc(CN(c3ncc(C(F)(F)F)cc3Cl)S(=O)(=O)c3ccc(C(=O)O)cc3Cl)ccc21
InChIInChI=1S/C23H16Cl2F3N3O4S/c1-30-7-6-14-8-13(2-4-19(14)30)12-31(21-18(25)10-16(11-29-21)23(26,27)28)36(34,35)20-5-3-15(22(32)33)9-17(20)24/h2-11H,12H2,1H3,(H,32,33)
InChIKeyGAOCRJJRTZCRHY-UHFFFAOYSA-N
XLogP5.99
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.37
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylindol-5-yl)methyl]sulfamoyl]benzoic acid?
The IUPAC name of 3-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylindol-5-yl)methyl]sulfamoyl]benzoic acid (CID 56953180) is 3-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylindol-5-yl)methyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylindol-5-yl)methyl]sulfamoyl]benzoic acid?
The canonical SMILES for 3-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylindol-5-yl)methyl]sulfamoyl]benzoic acid is Cn1ccc2cc(CN(c3ncc(C(F)(F)F)cc3Cl)S(=O)(=O)c3ccc(C(=O)O)cc3Cl)ccc21.
What is the InChIKey of 3-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylindol-5-yl)methyl]sulfamoyl]benzoic acid?
The InChIKey is GAOCRJJRTZCRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2F3N3O4S/c1-30-7-6-14-8-13(2-4-19(14)30)12-31(21-18(25)10-16(11-29-21)23(26,27)28)36(34,35)20-5-3-15(22(32)33)9-17(20)24/h2-11H,12H2,1H3,(H,32,33).
What are the key properties of 3-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylindol-5-yl)methyl]sulfamoyl]benzoic acid?
3-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylindol-5-yl)methyl]sulfamoyl]benzoic acid has a molecular weight of 558.37 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylindol-5-yl)methyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 56953180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).