1-[[4-(methylsulfamoyl)phenyl]methyl]indole-2-carboxylic acid

C17H16N2O4S — CID 67665431

IUPAC1-[[4-(methylsulfamoyl)phenyl]methyl]indole-2-carboxylic acid
SMILESCNS(=O)(=O)c1ccc(Cn2c(C(=O)O)cc3ccccc32)cc1
InChIInChI=1S/C17H16N2O4S/c1-18-24(22,23)14-8-6-12(7-9-14)11-19-15-5-3-2-4-13(15)10-16(19)17(20)21/h2-10,18H,11H2,1H3,(H,20,21)
InChIKeyLLFIBWNROHUYGN-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.30
Rot. Bonds5

About 1-[[4-(methylsulfamoyl)phenyl]methyl]indole-2-carboxylic acid

1-[[4-(methylsulfamoyl)phenyl]methyl]indole-2-carboxylic acid (PubChem CID 67665431) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is 1-[[4-(methylsulfamoyl)phenyl]methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(methylsulfamoyl)phenyl]methyl]indole-2-carboxylic acid
PubChem CID67665431
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Name1-[[4-(methylsulfamoyl)phenyl]methyl]indole-2-carboxylic acid
SMILESCNS(=O)(=O)c1ccc(Cn2c(C(=O)O)cc3ccccc32)cc1
InChIInChI=1S/C17H16N2O4S/c1-18-24(22,23)14-8-6-12(7-9-14)11-19-15-5-3-2-4-13(15)10-16(19)17(20)21/h2-10,18H,11H2,1H3,(H,20,21)
InChIKeyLLFIBWNROHUYGN-UHFFFAOYSA-N
XLogP2.30
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(methylsulfamoyl)phenyl]methyl]indole-2-carboxylic acid?
The IUPAC name of 1-[[4-(methylsulfamoyl)phenyl]methyl]indole-2-carboxylic acid (CID 67665431) is 1-[[4-(methylsulfamoyl)phenyl]methyl]indole-2-carboxylic acid.
What is the SMILES notation for 1-[[4-(methylsulfamoyl)phenyl]methyl]indole-2-carboxylic acid?
The canonical SMILES for 1-[[4-(methylsulfamoyl)phenyl]methyl]indole-2-carboxylic acid is CNS(=O)(=O)c1ccc(Cn2c(C(=O)O)cc3ccccc32)cc1.
What is the InChIKey of 1-[[4-(methylsulfamoyl)phenyl]methyl]indole-2-carboxylic acid?
The InChIKey is LLFIBWNROHUYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-18-24(22,23)14-8-6-12(7-9-14)11-19-15-5-3-2-4-13(15)10-16(19)17(20)21/h2-10,18H,11H2,1H3,(H,20,21).
What are the key properties of 1-[[4-(methylsulfamoyl)phenyl]methyl]indole-2-carboxylic acid?
1-[[4-(methylsulfamoyl)phenyl]methyl]indole-2-carboxylic acid has a molecular weight of 344.39 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(methylsulfamoyl)phenyl]methyl]indole-2-carboxylic acid is sourced from PubChem (CID 67665431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).