5-methyl-2-[[3-(4-methylindol-1-yl)sulfonylbenzoyl]amino]benzoic acid

C24H20N2O5S — CID 25263374

IUPAC5-methyl-2-[[3-(4-methylindol-1-yl)sulfonylbenzoyl]amino]benzoic acid
SMILESCc1ccc(NC(=O)c2cccc(S(=O)(=O)n3ccc4c(C)cccc43)c2)c(C(=O)O)c1
InChIInChI=1S/C24H20N2O5S/c1-15-9-10-21(20(13-15)24(28)29)25-23(27)17-6-4-7-18(14-17)32(30,31)26-12-11-19-16(2)5-3-8-22(19)26/h3-14H,1-2H3,(H,25,27)(H,28,29)
InChIKeyYEBXBTNDAOBSJZ-UHFFFAOYSA-N
MW448.50 g/mol
LogP4.45
Rot. Bonds5

About 5-methyl-2-[[3-(4-methylindol-1-yl)sulfonylbenzoyl]amino]benzoic acid

5-methyl-2-[[3-(4-methylindol-1-yl)sulfonylbenzoyl]amino]benzoic acid (PubChem CID 25263374) has the molecular formula C24H20N2O5S and a molecular weight of 448.50 g/mol. Its IUPAC name is 5-methyl-2-[[3-(4-methylindol-1-yl)sulfonylbenzoyl]amino]benzoic acid.

Molecular Properties

Compound Name5-methyl-2-[[3-(4-methylindol-1-yl)sulfonylbenzoyl]amino]benzoic acid
PubChem CID25263374
Molecular FormulaC24H20N2O5S
Molecular Weight448.50 g/mol
Exact Mass448.11
IUPAC Name5-methyl-2-[[3-(4-methylindol-1-yl)sulfonylbenzoyl]amino]benzoic acid
SMILESCc1ccc(NC(=O)c2cccc(S(=O)(=O)n3ccc4c(C)cccc43)c2)c(C(=O)O)c1
InChIInChI=1S/C24H20N2O5S/c1-15-9-10-21(20(13-15)24(28)29)25-23(27)17-6-4-7-18(14-17)32(30,31)26-12-11-19-16(2)5-3-8-22(19)26/h3-14H,1-2H3,(H,25,27)(H,28,29)
InChIKeyYEBXBTNDAOBSJZ-UHFFFAOYSA-N
XLogP4.45
TPSA105.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[[3-(4-methylindol-1-yl)sulfonylbenzoyl]amino]benzoic acid?
The IUPAC name of 5-methyl-2-[[3-(4-methylindol-1-yl)sulfonylbenzoyl]amino]benzoic acid (CID 25263374) is 5-methyl-2-[[3-(4-methylindol-1-yl)sulfonylbenzoyl]amino]benzoic acid.
What is the SMILES notation for 5-methyl-2-[[3-(4-methylindol-1-yl)sulfonylbenzoyl]amino]benzoic acid?
The canonical SMILES for 5-methyl-2-[[3-(4-methylindol-1-yl)sulfonylbenzoyl]amino]benzoic acid is Cc1ccc(NC(=O)c2cccc(S(=O)(=O)n3ccc4c(C)cccc43)c2)c(C(=O)O)c1.
What is the InChIKey of 5-methyl-2-[[3-(4-methylindol-1-yl)sulfonylbenzoyl]amino]benzoic acid?
The InChIKey is YEBXBTNDAOBSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O5S/c1-15-9-10-21(20(13-15)24(28)29)25-23(27)17-6-4-7-18(14-17)32(30,31)26-12-11-19-16(2)5-3-8-22(19)26/h3-14H,1-2H3,(H,25,27)(H,28,29).
What are the key properties of 5-methyl-2-[[3-(4-methylindol-1-yl)sulfonylbenzoyl]amino]benzoic acid?
5-methyl-2-[[3-(4-methylindol-1-yl)sulfonylbenzoyl]amino]benzoic acid has a molecular weight of 448.50 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[[3-(4-methylindol-1-yl)sulfonylbenzoyl]amino]benzoic acid is sourced from PubChem (CID 25263374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).