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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Related Compounds

Anthranilic acid deriv., 20
CID 25263374
Anthranilic acid deriv., 21
CID 25263375
Anthranilic acid deriv., 23
CID 25263377
Anthranilic acid deriv., 24
CID 25263378
Anthranilic acid deriv., 26
CID 25263380
Anthranilic acid deriv., 29
CID 25263383
Anthranilic acid deriv., 30
CID 25263384
4-[[1-(3-Chlorophenyl)sulfonylindole-6-carbonyl]amino]benzoic acid
CID 16051010
4-[[1-(3,5-Dimethylphenyl)sulfonylindole-6-carbonyl]amino]benzoic acid
CID 16051011
2-[4-[[1-(3,5-Dimethylphenyl)sulfonylindole-6-carbonyl]amino]phenyl]acetic acid
CID 24962350
2-[4-[[1-(3-Chlorophenyl)sulfonylindole-6-carbonyl]amino]phenyl]acetic acid
CID 24962351
6-chloro-5-{4-[1-(methylsulfonyl)azetidin-2-yl]phenyl}-1H-indole-3-carboxylic acid
CID 71765952

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).