2-methyl-5-[(2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl)sulfonyl]benzoic acid

C17H18N2O6S2 — CID 55460783

IUPAC2-methyl-5-[(2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl)sulfonyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)N2c3ccc(S(N)(=O)=O)cc3CC2C)cc1C(=O)O
InChIInChI=1S/C17H18N2O6S2/c1-10-3-4-14(9-15(10)17(20)21)27(24,25)19-11(2)7-12-8-13(26(18,22)23)5-6-16(12)19/h3-6,8-9,11H,7H2,1-2H3,(H,20,21)(H2,18,22,23)
InChIKeyCJQAAHCOBURNFW-UHFFFAOYSA-N
MW410.47 g/mol
LogP1.48
Rot. Bonds4

About 2-methyl-5-[(2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl)sulfonyl]benzoic acid

2-methyl-5-[(2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl)sulfonyl]benzoic acid (PubChem CID 55460783) has the molecular formula C17H18N2O6S2 and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-methyl-5-[(2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl)sulfonyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-5-[(2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl)sulfonyl]benzoic acid
PubChem CID55460783
Molecular FormulaC17H18N2O6S2
Molecular Weight410.47 g/mol
Exact Mass410.06
IUPAC Name2-methyl-5-[(2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl)sulfonyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)N2c3ccc(S(N)(=O)=O)cc3CC2C)cc1C(=O)O
InChIInChI=1S/C17H18N2O6S2/c1-10-3-4-14(9-15(10)17(20)21)27(24,25)19-11(2)7-12-8-13(26(18,22)23)5-6-16(12)19/h3-6,8-9,11H,7H2,1-2H3,(H,20,21)(H2,18,22,23)
InChIKeyCJQAAHCOBURNFW-UHFFFAOYSA-N
XLogP1.48
TPSA134.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-methyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-sulfonamide
CID 1253684
1-(2,5-dimethylphenyl)sulfonyl-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 24556091
ethyl 4-[(2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 24556093
methyl 5-bromo-2-[(2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 24563307
(2S)-2-methyl-1-(2-phenylphenyl)sulfonyl-2,3-dihydroindole-5-sulfonamide
CID 39977365
1-(2,4-difluorophenyl)sulfonyl-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 24556080
1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 24563316
5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methylbenzoic acid
CID 43079490
5-(2-carbamoylpyrrolidin-1-yl)sulfonyl-2-methylbenzoic acid
CID 43079082
(2R)-1-(4-bromo-3-methylphenyl)sulfonyl-2-methyl-2,3-dihydroindole
CID 7510411
5-fluoro-2-methyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 86231559
3-(3,4-dimethylpyrrolidine-1-carbonyl)-4-methylbenzenesulfonamide
CID 79036562

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl)sulfonyl]benzoic acid?
The IUPAC name of 2-methyl-5-[(2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl)sulfonyl]benzoic acid (CID 55460783) is 2-methyl-5-[(2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl)sulfonyl]benzoic acid.
What is the SMILES notation for 2-methyl-5-[(2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl)sulfonyl]benzoic acid?
The canonical SMILES for 2-methyl-5-[(2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl)sulfonyl]benzoic acid is Cc1ccc(S(=O)(=O)N2c3ccc(S(N)(=O)=O)cc3CC2C)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[(2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl)sulfonyl]benzoic acid?
The InChIKey is CJQAAHCOBURNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6S2/c1-10-3-4-14(9-15(10)17(20)21)27(24,25)19-11(2)7-12-8-13(26(18,22)23)5-6-16(12)19/h3-6,8-9,11H,7H2,1-2H3,(H,20,21)(H2,18,22,23).
What are the key properties of 2-methyl-5-[(2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl)sulfonyl]benzoic acid?
2-methyl-5-[(2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl)sulfonyl]benzoic acid has a molecular weight of 410.47 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl)sulfonyl]benzoic acid is sourced from PubChem (CID 55460783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).