2-[[3-(6-chloroindol-1-yl)sulfonylbenzoyl]amino]-5-methylbenzoic acid

C23H17ClN2O5S — CID 25263381

IUPAC2-[[3-(6-chloroindol-1-yl)sulfonylbenzoyl]amino]-5-methylbenzoic acid
SMILESCc1ccc(NC(=O)c2cccc(S(=O)(=O)n3ccc4ccc(Cl)cc43)c2)c(C(=O)O)c1
InChIInChI=1S/C23H17ClN2O5S/c1-14-5-8-20(19(11-14)23(28)29)25-22(27)16-3-2-4-18(12-16)32(30,31)26-10-9-15-6-7-17(24)13-21(15)26/h2-13H,1H3,(H,25,27)(H,28,29)
InChIKeyATXPCFTUFHGWSH-UHFFFAOYSA-N
MW468.92 g/mol
LogP4.79
Rot. Bonds5

About 2-[[3-(6-chloroindol-1-yl)sulfonylbenzoyl]amino]-5-methylbenzoic acid

2-[[3-(6-chloroindol-1-yl)sulfonylbenzoyl]amino]-5-methylbenzoic acid (PubChem CID 25263381) has the molecular formula C23H17ClN2O5S and a molecular weight of 468.92 g/mol. Its IUPAC name is 2-[[3-(6-chloroindol-1-yl)sulfonylbenzoyl]amino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[[3-(6-chloroindol-1-yl)sulfonylbenzoyl]amino]-5-methylbenzoic acid
PubChem CID25263381
Molecular FormulaC23H17ClN2O5S
Molecular Weight468.92 g/mol
Exact Mass468.05
IUPAC Name2-[[3-(6-chloroindol-1-yl)sulfonylbenzoyl]amino]-5-methylbenzoic acid
SMILESCc1ccc(NC(=O)c2cccc(S(=O)(=O)n3ccc4ccc(Cl)cc43)c2)c(C(=O)O)c1
InChIInChI=1S/C23H17ClN2O5S/c1-14-5-8-20(19(11-14)23(28)29)25-22(27)16-3-2-4-18(12-16)32(30,31)26-10-9-15-6-7-17(24)13-21(15)26/h2-13H,1H3,(H,25,27)(H,28,29)
InChIKeyATXPCFTUFHGWSH-UHFFFAOYSA-N
XLogP4.79
TPSA105.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.92
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(6-chloroindol-1-yl)sulfonylbenzoyl]amino]-5-methylbenzoic acid?
The IUPAC name of 2-[[3-(6-chloroindol-1-yl)sulfonylbenzoyl]amino]-5-methylbenzoic acid (CID 25263381) is 2-[[3-(6-chloroindol-1-yl)sulfonylbenzoyl]amino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[[3-(6-chloroindol-1-yl)sulfonylbenzoyl]amino]-5-methylbenzoic acid?
The canonical SMILES for 2-[[3-(6-chloroindol-1-yl)sulfonylbenzoyl]amino]-5-methylbenzoic acid is Cc1ccc(NC(=O)c2cccc(S(=O)(=O)n3ccc4ccc(Cl)cc43)c2)c(C(=O)O)c1.
What is the InChIKey of 2-[[3-(6-chloroindol-1-yl)sulfonylbenzoyl]amino]-5-methylbenzoic acid?
The InChIKey is ATXPCFTUFHGWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O5S/c1-14-5-8-20(19(11-14)23(28)29)25-22(27)16-3-2-4-18(12-16)32(30,31)26-10-9-15-6-7-17(24)13-21(15)26/h2-13H,1H3,(H,25,27)(H,28,29).
What are the key properties of 2-[[3-(6-chloroindol-1-yl)sulfonylbenzoyl]amino]-5-methylbenzoic acid?
2-[[3-(6-chloroindol-1-yl)sulfonylbenzoyl]amino]-5-methylbenzoic acid has a molecular weight of 468.92 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(6-chloroindol-1-yl)sulfonylbenzoyl]amino]-5-methylbenzoic acid is sourced from PubChem (CID 25263381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).