1-[[3-(benzenesulfonamido)phenyl]methyl]indole-6-carboxylic acid

C22H18N2O4S — CID 67094243

IUPAC1-[[3-(benzenesulfonamido)phenyl]methyl]indole-6-carboxylic acid
SMILESO=C(O)c1ccc2ccn(Cc3cccc(NS(=O)(=O)c4ccccc4)c3)c2c1
InChIInChI=1S/C22H18N2O4S/c25-22(26)18-10-9-17-11-12-24(21(17)14-18)15-16-5-4-6-19(13-16)23-29(27,28)20-7-2-1-3-8-20/h1-14,23H,15H2,(H,25,26)
InChIKeySNEHTFOKQZESTG-UHFFFAOYSA-N
MW406.46 g/mol
LogP4.19
Rot. Bonds6

About 1-[[3-(benzenesulfonamido)phenyl]methyl]indole-6-carboxylic acid

1-[[3-(benzenesulfonamido)phenyl]methyl]indole-6-carboxylic acid (PubChem CID 67094243) has the molecular formula C22H18N2O4S and a molecular weight of 406.46 g/mol. Its IUPAC name is 1-[[3-(benzenesulfonamido)phenyl]methyl]indole-6-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(benzenesulfonamido)phenyl]methyl]indole-6-carboxylic acid
PubChem CID67094243
Molecular FormulaC22H18N2O4S
Molecular Weight406.46 g/mol
Exact Mass406.10
IUPAC Name1-[[3-(benzenesulfonamido)phenyl]methyl]indole-6-carboxylic acid
SMILESO=C(O)c1ccc2ccn(Cc3cccc(NS(=O)(=O)c4ccccc4)c3)c2c1
InChIInChI=1S/C22H18N2O4S/c25-22(26)18-10-9-17-11-12-24(21(17)14-18)15-16-5-4-6-19(13-16)23-29(27,28)20-7-2-1-3-8-20/h1-14,23H,15H2,(H,25,26)
InChIKeySNEHTFOKQZESTG-UHFFFAOYSA-N
XLogP4.19
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[3-(benzenesulfonylmethyl)phenyl]methyl]indole-6-carboxylic acid;1-[1-[[3-(benzenesulfonylmethyl)phenyl]methyl]indol-6-yl]-2-hydroxyethanone;methane
CID 158077757
methyl 1-[[3-(methanesulfonamido)phenyl]methyl]indole-6-carboxylate
CID 69453700
3-[[6-[1-[(4-phenylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682150
N-(3-benzylphenyl)benzenesulfonamide
CID 3258853
4-[[3-(diphenylphosphorylmethyl)phenyl]sulfamoyl]benzoic acid
CID 2041723
4-[[3-(phenoxymethyl)phenyl]sulfamoyl]benzoic acid
CID 154858217
N-[3-(chloromethyl)phenyl]benzenesulfonamide
CID 65033363
N-hydroxy-1-[(3-sulfanylphenyl)methyl]indole-6-carboxamide
CID 90934184
1-[2-(2-oxo-1-pyridinyl)ethyl]indole-6-carboxylic acid
CID 82899150
3-[(3-propylphenyl)sulfonylamino]benzoic acid
CID 171621009
3-[2-[3-[(4-acetamidophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68688702
1-(carboxymethyl)indole-6-carboxylic acid
CID 83948256

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(benzenesulfonamido)phenyl]methyl]indole-6-carboxylic acid?
The IUPAC name of 1-[[3-(benzenesulfonamido)phenyl]methyl]indole-6-carboxylic acid (CID 67094243) is 1-[[3-(benzenesulfonamido)phenyl]methyl]indole-6-carboxylic acid.
What is the SMILES notation for 1-[[3-(benzenesulfonamido)phenyl]methyl]indole-6-carboxylic acid?
The canonical SMILES for 1-[[3-(benzenesulfonamido)phenyl]methyl]indole-6-carboxylic acid is O=C(O)c1ccc2ccn(Cc3cccc(NS(=O)(=O)c4ccccc4)c3)c2c1.
What is the InChIKey of 1-[[3-(benzenesulfonamido)phenyl]methyl]indole-6-carboxylic acid?
The InChIKey is SNEHTFOKQZESTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4S/c25-22(26)18-10-9-17-11-12-24(21(17)14-18)15-16-5-4-6-19(13-16)23-29(27,28)20-7-2-1-3-8-20/h1-14,23H,15H2,(H,25,26).
What are the key properties of 1-[[3-(benzenesulfonamido)phenyl]methyl]indole-6-carboxylic acid?
1-[[3-(benzenesulfonamido)phenyl]methyl]indole-6-carboxylic acid has a molecular weight of 406.46 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(benzenesulfonamido)phenyl]methyl]indole-6-carboxylic acid is sourced from PubChem (CID 67094243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).