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

C21H24N2O5S — CID 23795276

IUPAC2-[[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]benzoic acid
SMILESCc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1S(=O)(=O)N1CCC(C)CC1
InChIInChI=1S/C21H24N2O5S/c1-14-9-11-23(12-10-14)29(27,28)19-13-16(8-7-15(19)2)20(24)22-18-6-4-3-5-17(18)21(25)26/h3-8,13-14H,9-12H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyKSTRLWCQVOVLEE-UHFFFAOYSA-N
MW416.50 g/mol
LogP3.37
Rot. Bonds5

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

2-[[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]benzoic acid (PubChem CID 23795276) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is 2-[[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]benzoic acid
PubChem CID23795276
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name2-[[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]benzoic acid
SMILESCc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1S(=O)(=O)N1CCC(C)CC1
InChIInChI=1S/C21H24N2O5S/c1-14-9-11-23(12-10-14)29(27,28)19-13-16(8-7-15(19)2)20(24)22-18-6-4-3-5-17(18)21(25)26/h3-8,13-14H,9-12H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyKSTRLWCQVOVLEE-UHFFFAOYSA-N
XLogP3.37
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-(azepan-1-ylsulfonyl)-4-methylbenzoyl]amino]benzoic acid
CID 1316696
N-(2-carbamoylphenyl)-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 50946665
N-(4-chlorophenyl)-4-methyl-3-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 1333013
2-[[3-(cyclohexylsulfamoyl)-4-methylbenzoyl]amino]benzoic acid
CID 1356115
N-(2-chlorophenyl)-4-(4-methylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 46349295
ethyl 2-[[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate
CID 99968645
4-methyl-3-morpholin-4-ylsulfonyl-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 2940828
N-(2,5-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 46349313
N-(2-hydroxyphenyl)-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 23904636
4-fluoro-3-(4-methylpiperidin-1-yl)sulfonyl-N-phenylbenzamide
CID 27241778
2-[(3-chloro-4-methylbenzoyl)amino]benzoic acid
CID 63194782
2-[[3-(diethylsulfamoyl)-4-methylbenzoyl]amino]benzoic acid
CID 1379292

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]benzoic acid?
The IUPAC name of 2-[[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]benzoic acid (CID 23795276) is 2-[[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]benzoic acid?
The canonical SMILES for 2-[[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]benzoic acid is Cc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1S(=O)(=O)N1CCC(C)CC1.
What is the InChIKey of 2-[[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]benzoic acid?
The InChIKey is KSTRLWCQVOVLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-14-9-11-23(12-10-14)29(27,28)19-13-16(8-7-15(19)2)20(24)22-18-6-4-3-5-17(18)21(25)26/h3-8,13-14H,9-12H2,1-2H3,(H,22,24)(H,25,26).
What are the key properties of 2-[[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]benzoic acid?
2-[[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]benzoic acid has a molecular weight of 416.50 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]benzoic acid is sourced from PubChem (CID 23795276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).