3-[(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)amino]benzoic acid

C19H20N2O6S — CID 23761201

IUPAC3-[(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)amino]benzoic acid
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C19H20N2O6S/c1-13-5-6-16(28(25,26)21-7-9-27-10-8-21)12-17(13)18(22)20-15-4-2-3-14(11-15)19(23)24/h2-6,11-12H,7-10H2,1H3,(H,20,22)(H,23,24)
InChIKeyHHMHUFQPUCDCHO-UHFFFAOYSA-N
MW404.44 g/mol
LogP1.97
Rot. Bonds5

About 3-[(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)amino]benzoic acid

3-[(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)amino]benzoic acid (PubChem CID 23761201) has the molecular formula C19H20N2O6S and a molecular weight of 404.44 g/mol. Its IUPAC name is 3-[(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)amino]benzoic acid
PubChem CID23761201
Molecular FormulaC19H20N2O6S
Molecular Weight404.44 g/mol
Exact Mass404.10
IUPAC Name3-[(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)amino]benzoic acid
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C19H20N2O6S/c1-13-5-6-16(28(25,26)21-7-9-27-10-8-21)12-17(13)18(22)20-15-4-2-3-14(11-15)19(23)24/h2-6,11-12H,7-10H2,1H3,(H,20,22)(H,23,24)
InChIKeyHHMHUFQPUCDCHO-UHFFFAOYSA-N
XLogP1.97
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-5-morpholin-4-ylsulfonyl-N-(4-phenylphenyl)benzamide
CID 2676901
2-methyl-5-morpholin-4-ylsulfonyl-N-pyridin-4-ylbenzamide
CID 25162643
N-(3-acetylphenyl)-2-fluoro-5-morpholin-4-ylsulfonylbenzamide
CID 9095795
2-chloro-N-(3-methylphenyl)-5-morpholin-4-ylsulfonylbenzamide
CID 1119039
N-(2-acetylphenyl)-2-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 8749628
2-hydroxy-N-(3-methylphenyl)-5-morpholin-4-ylsulfonylbenzamide
CID 43853467
2-methyl-N-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]-5-morpholin-4-ylsulfonylbenzamide
CID 55962762
3,5-dimethyl-N-(3-morpholin-4-ylsulfonylphenyl)benzamide
CID 4799420
3-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoic acid
CID 1315383
2-methyl-5-morpholin-4-ylsulfonyl-N-(4-nitrophenyl)benzamide
CID 9395287
2-methyl-3-[(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)amino]benzamide
CID 34584461
methyl 3-[(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylbenzoyl)amino]benzoate
CID 26240399

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)amino]benzoic acid?
The IUPAC name of 3-[(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)amino]benzoic acid (CID 23761201) is 3-[(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)amino]benzoic acid.
What is the SMILES notation for 3-[(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)amino]benzoic acid?
The canonical SMILES for 3-[(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)amino]benzoic acid is Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)amino]benzoic acid?
The InChIKey is HHMHUFQPUCDCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6S/c1-13-5-6-16(28(25,26)21-7-9-27-10-8-21)12-17(13)18(22)20-15-4-2-3-14(11-15)19(23)24/h2-6,11-12H,7-10H2,1H3,(H,20,22)(H,23,24).
What are the key properties of 3-[(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)amino]benzoic acid?
3-[(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)amino]benzoic acid has a molecular weight of 404.44 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)amino]benzoic acid is sourced from PubChem (CID 23761201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).