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

C19H20N2O6S — CID 1081904

IUPAC3-[(4-methyl-3-morpholin-4-ylsulfonylbenzoyl)amino]benzoic acid
SMILESCc1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C19H20N2O6S/c1-13-5-6-14(12-17(13)28(25,26)21-7-9-27-10-8-21)18(22)20-16-4-2-3-15(11-16)19(23)24/h2-6,11-12H,7-10H2,1H3,(H,20,22)(H,23,24)
InChIKeyXOFOVSJRRQGMAW-UHFFFAOYSA-N
MW404.44 g/mol
LogP1.97
Rot. Bonds5

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

3-[(4-methyl-3-morpholin-4-ylsulfonylbenzoyl)amino]benzoic acid (PubChem CID 1081904) has the molecular formula C19H20N2O6S and a molecular weight of 404.44 g/mol. Its IUPAC name is 3-[(4-methyl-3-morpholin-4-ylsulfonylbenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(4-methyl-3-morpholin-4-ylsulfonylbenzoyl)amino]benzoic acid
PubChem CID1081904
Molecular FormulaC19H20N2O6S
Molecular Weight404.44 g/mol
Exact Mass404.10
IUPAC Name3-[(4-methyl-3-morpholin-4-ylsulfonylbenzoyl)amino]benzoic acid
SMILESCc1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C19H20N2O6S/c1-13-5-6-14(12-17(13)28(25,26)21-7-9-27-10-8-21)18(22)20-16-4-2-3-15(11-16)19(23)24/h2-6,11-12H,7-10H2,1H3,(H,20,22)(H,23,24)
InChIKeyXOFOVSJRRQGMAW-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

Besunide
CID 37386
3-(3-o-Tolylcarbamoyl-benzenesulfonylamino)-benzoic acid
CID 1069255
3-[3-(2,3-Dihydro-indole-1-sulfonyl)-benzoylamino]-benzoic acid
CID 1238746
5-(benzenesulfonamido)-2-(2,6-dimethylmorpholin-4-yl)benzoic Acid
CID 2804700
2-{[3-(1-Azepanylsulfonyl)-4-methylbenzoyl]amino}benzoic acid
CID 1316696
Ethyl 4-({N-[(4-methylphenyl)methyl]4-acetamidobenzenesulfonamido}methyl)benzoate
CID 4182816
2-{[2-Methyl-5-(4-morpholinylsulfonyl)benzoyl]amino}benzoic acid
CID 1251752
2-({3-[(Cyclohexylamino)sulfonyl]-4-methylbenzoyl}amino)benzoic acid
CID 1356115
Diethylsulfonamide Derivative, 13b
CID 11751352
3-[4-(4-Methyl-piperazine-1-sulfonyl)-benzoylamino]-benzoic acid methyl ester
CID 655078
3-({4-[(Dimethylamino)sulfonyl]benzoyl}amino)benzoic acid
CID 851384
N-(2-hydroxyphenyl)-3-(4-morpholinylsulfonyl)benzamide
CID 1087707

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-3-morpholin-4-ylsulfonylbenzoyl)amino]benzoic acid?
The IUPAC name of 3-[(4-methyl-3-morpholin-4-ylsulfonylbenzoyl)amino]benzoic acid (CID 1081904) is 3-[(4-methyl-3-morpholin-4-ylsulfonylbenzoyl)amino]benzoic acid.
What is the SMILES notation for 3-[(4-methyl-3-morpholin-4-ylsulfonylbenzoyl)amino]benzoic acid?
The canonical SMILES for 3-[(4-methyl-3-morpholin-4-ylsulfonylbenzoyl)amino]benzoic acid is Cc1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of 3-[(4-methyl-3-morpholin-4-ylsulfonylbenzoyl)amino]benzoic acid?
The InChIKey is XOFOVSJRRQGMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6S/c1-13-5-6-14(12-17(13)28(25,26)21-7-9-27-10-8-21)18(22)20-16-4-2-3-15(11-16)19(23)24/h2-6,11-12H,7-10H2,1H3,(H,20,22)(H,23,24).
What are the key properties of 3-[(4-methyl-3-morpholin-4-ylsulfonylbenzoyl)amino]benzoic acid?
3-[(4-methyl-3-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-[(4-methyl-3-morpholin-4-ylsulfonylbenzoyl)amino]benzoic acid is sourced from PubChem (CID 1081904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).