3-[(4-methoxy-3-morpholin-4-ylsulfonylphenyl)sulfamoyl]benzoic acid

C18H20N2O8S2 — CID 5176528

IUPAC3-[(4-methoxy-3-morpholin-4-ylsulfonylphenyl)sulfamoyl]benzoic acid
SMILESCOc1ccc(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C18H20N2O8S2/c1-27-16-6-5-14(12-17(16)30(25,26)20-7-9-28-10-8-20)19-29(23,24)15-4-2-3-13(11-15)18(21)22/h2-6,11-12,19H,7-10H2,1H3,(H,21,22)
InChIKeyWXEQWXGBBBBVCL-UHFFFAOYSA-N
MW456.50 g/mol
LogP1.22
Rot. Bonds7

About 3-[(4-methoxy-3-morpholin-4-ylsulfonylphenyl)sulfamoyl]benzoic acid

3-[(4-methoxy-3-morpholin-4-ylsulfonylphenyl)sulfamoyl]benzoic acid (PubChem CID 5176528) has the molecular formula C18H20N2O8S2 and a molecular weight of 456.50 g/mol. Its IUPAC name is 3-[(4-methoxy-3-morpholin-4-ylsulfonylphenyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[(4-methoxy-3-morpholin-4-ylsulfonylphenyl)sulfamoyl]benzoic acid
PubChem CID5176528
Molecular FormulaC18H20N2O8S2
Molecular Weight456.50 g/mol
Exact Mass456.07
IUPAC Name3-[(4-methoxy-3-morpholin-4-ylsulfonylphenyl)sulfamoyl]benzoic acid
SMILESCOc1ccc(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C18H20N2O8S2/c1-27-16-6-5-14(12-17(16)30(25,26)20-7-9-28-10-8-20)19-29(23,24)15-4-2-3-13(11-15)18(21)22/h2-6,11-12,19H,7-10H2,1H3,(H,21,22)
InChIKeyWXEQWXGBBBBVCL-UHFFFAOYSA-N
XLogP1.22
TPSA139.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-[(4-methoxy-3-morpholin-4-ylsulfonylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 4533150
3-chloro-4-fluoro-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)benzenesulfonamide
CID 42992279
N-[5-[(4-methoxy-3-morpholin-4-ylsulfonylphenyl)sulfamoyl]-2-methylsulfanylphenyl]acetamide
CID 100501916
3-[(4-methyl-3-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid
CID 3263059
4-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)benzenesulfonamide
CID 100539420
N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-2,2-dimethylpropanamide
CID 4578456
3-(methoxymethyl)-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)benzamide
CID 9322729
3-[(2-methoxy-5-morpholin-4-ylphenyl)sulfamoyl]benzoic acid
CID 110613237
N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-4-(3-methylbutyl)benzenesulfonamide
CID 30953534
4-methoxy-3-morpholin-4-ylsulfonyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 5058872
N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-4-morpholin-4-ylsulfonylbenzamide
CID 100679263
(3S)-1-(benzenesulfonyl)-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100660568

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxy-3-morpholin-4-ylsulfonylphenyl)sulfamoyl]benzoic acid?
The IUPAC name of 3-[(4-methoxy-3-morpholin-4-ylsulfonylphenyl)sulfamoyl]benzoic acid (CID 5176528) is 3-[(4-methoxy-3-morpholin-4-ylsulfonylphenyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[(4-methoxy-3-morpholin-4-ylsulfonylphenyl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-[(4-methoxy-3-morpholin-4-ylsulfonylphenyl)sulfamoyl]benzoic acid is COc1ccc(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of 3-[(4-methoxy-3-morpholin-4-ylsulfonylphenyl)sulfamoyl]benzoic acid?
The InChIKey is WXEQWXGBBBBVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O8S2/c1-27-16-6-5-14(12-17(16)30(25,26)20-7-9-28-10-8-20)19-29(23,24)15-4-2-3-13(11-15)18(21)22/h2-6,11-12,19H,7-10H2,1H3,(H,21,22).
What are the key properties of 3-[(4-methoxy-3-morpholin-4-ylsulfonylphenyl)sulfamoyl]benzoic acid?
3-[(4-methoxy-3-morpholin-4-ylsulfonylphenyl)sulfamoyl]benzoic acid has a molecular weight of 456.50 g/mol, XLogP of 1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxy-3-morpholin-4-ylsulfonylphenyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 5176528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).