3-[(4-methyl-3-morpholin-4-ylsulfinylphenyl)sulfamoyl]benzoic acid

C18H20N2O6S2 — CID 135242432

IUPAC3-[(4-methyl-3-morpholin-4-ylsulfinylphenyl)sulfamoyl]benzoic acid
SMILESCc1ccc(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1S(=O)N1CCOCC1
InChIInChI=1S/C18H20N2O6S2/c1-13-5-6-15(12-17(13)27(23)20-7-9-26-10-8-20)19-28(24,25)16-4-2-3-14(11-16)18(21)22/h2-6,11-12,19H,7-10H2,1H3,(H,21,22)
InChIKeyPPFGBMLISNOYKC-UHFFFAOYSA-N
MW424.50 g/mol
LogP1.85
Rot. Bonds6

About 3-[(4-methyl-3-morpholin-4-ylsulfinylphenyl)sulfamoyl]benzoic acid

3-[(4-methyl-3-morpholin-4-ylsulfinylphenyl)sulfamoyl]benzoic acid (PubChem CID 135242432) has the molecular formula C18H20N2O6S2 and a molecular weight of 424.50 g/mol. Its IUPAC name is 3-[(4-methyl-3-morpholin-4-ylsulfinylphenyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[(4-methyl-3-morpholin-4-ylsulfinylphenyl)sulfamoyl]benzoic acid
PubChem CID135242432
Molecular FormulaC18H20N2O6S2
Molecular Weight424.50 g/mol
Exact Mass424.08
IUPAC Name3-[(4-methyl-3-morpholin-4-ylsulfinylphenyl)sulfamoyl]benzoic acid
SMILESCc1ccc(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1S(=O)N1CCOCC1
InChIInChI=1S/C18H20N2O6S2/c1-13-5-6-15(12-17(13)27(23)20-7-9-26-10-8-20)19-28(24,25)16-4-2-3-14(11-16)18(21)22/h2-6,11-12,19H,7-10H2,1H3,(H,21,22)
InChIKeyPPFGBMLISNOYKC-UHFFFAOYSA-N
XLogP1.85
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dimethylphenyl)-3-(morpholine-4-carbonyl)benzenesulfonamide
CID 110677166
3-[(4-methyl-3-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid
CID 3263059
3-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 834756
3-[(4-methoxy-3-morpholin-4-ylsulfonylphenyl)sulfamoyl]benzoic acid
CID 5176528
3-[(4-bromophenyl)sulfamoyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)benzamide
CID 4691629
5-[(3-carboxyphenyl)sulfamoyl]-2-methylbenzoic acid
CID 45407611
3-[(4-bromophenyl)sulfamoyl]-N-morpholin-4-ylbenzamide
CID 167867389
3-[[3-(diethylsulfamoyl)-4-methylphenyl]sulfamoyl]benzoic acid
CID 3917866
3-[(5-bromo-2-methylphenyl)sulfamoyl]benzoic acid
CID 43715694
N-(3,4-difluorophenyl)-3-(morpholine-4-carbonyl)benzenesulfonamide
CID 109063896
N-(2-methyl-4-pyridinyl)-3-(morpholine-4-carbonyl)benzenesulfonamide
CID 110677176
N-(4-chlorophenyl)-3-(morpholine-4-carbonyl)benzenesulfonamide
CID 26583510

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-3-morpholin-4-ylsulfinylphenyl)sulfamoyl]benzoic acid?
The IUPAC name of 3-[(4-methyl-3-morpholin-4-ylsulfinylphenyl)sulfamoyl]benzoic acid (CID 135242432) is 3-[(4-methyl-3-morpholin-4-ylsulfinylphenyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[(4-methyl-3-morpholin-4-ylsulfinylphenyl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-[(4-methyl-3-morpholin-4-ylsulfinylphenyl)sulfamoyl]benzoic acid is Cc1ccc(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1S(=O)N1CCOCC1.
What is the InChIKey of 3-[(4-methyl-3-morpholin-4-ylsulfinylphenyl)sulfamoyl]benzoic acid?
The InChIKey is PPFGBMLISNOYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6S2/c1-13-5-6-15(12-17(13)27(23)20-7-9-26-10-8-20)19-28(24,25)16-4-2-3-14(11-16)18(21)22/h2-6,11-12,19H,7-10H2,1H3,(H,21,22).
What are the key properties of 3-[(4-methyl-3-morpholin-4-ylsulfinylphenyl)sulfamoyl]benzoic acid?
3-[(4-methyl-3-morpholin-4-ylsulfinylphenyl)sulfamoyl]benzoic acid has a molecular weight of 424.50 g/mol, XLogP of 1.85, 6 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-ylsulfinylphenyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 135242432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).