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

C18H20N2O5S — CID 51121483

IUPAC4-methyl-3-[(3-morpholin-4-ylphenyl)sulfamoyl]benzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cccc(N2CCOCC2)c1
InChIInChI=1S/C18H20N2O5S/c1-13-5-6-14(18(21)22)11-17(13)26(23,24)19-15-3-2-4-16(12-15)20-7-9-25-10-8-20/h2-6,11-12,19H,7-10H2,1H3,(H,21,22)
InChIKeySNBMYJKQJCTERF-UHFFFAOYSA-N
MW376.43 g/mol
LogP2.33
Rot. Bonds5

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

4-methyl-3-[(3-morpholin-4-ylphenyl)sulfamoyl]benzoic acid (PubChem CID 51121483) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is 4-methyl-3-[(3-morpholin-4-ylphenyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[(3-morpholin-4-ylphenyl)sulfamoyl]benzoic acid
PubChem CID51121483
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Name4-methyl-3-[(3-morpholin-4-ylphenyl)sulfamoyl]benzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cccc(N2CCOCC2)c1
InChIInChI=1S/C18H20N2O5S/c1-13-5-6-14(18(21)22)11-17(13)26(23,24)19-15-3-2-4-16(12-15)20-7-9-25-10-8-20/h2-6,11-12,19H,7-10H2,1H3,(H,21,22)
InChIKeySNBMYJKQJCTERF-UHFFFAOYSA-N
XLogP2.33
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_H(6)', 'substructure': 'N/A'}

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Related Compounds

4-methyl-3-[(3-methylsulfanylphenyl)sulfamoyl]benzoic acid
CID 25335355
2,5-dimethyl-N-[3-(morpholine-4-carbonyl)phenyl]benzenesulfonamide
CID 30684576
4-methyl-3-(phenylsulfamoyl)-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 100502974
3-[(2-methylphenyl)sulfonylamino]-4-morpholin-4-ylbenzoic acid
CID 50767039
4-chloro-3-[(3,4-dimethylphenyl)sulfamoyl]-N-(4-morpholin-4-ylphenyl)benzamide
CID 100520064
3-[[3-[(3-chlorophenyl)sulfamoyl]phenyl]sulfamoyl]-4-methylbenzoic acid
CID 24502076
4-methoxy-3-methyl-N-(3-morpholin-4-ylphenyl)benzenesulfonamide
CID 110362395
3-(1,3-benzodioxol-5-ylsulfamoyl)-4-methylbenzoic acid
CID 8822258
2,2-dimethyl-N-(3-morpholin-4-ylphenyl)propanamide
CID 47342308
5-ethyl-N-(3-morpholin-4-ylphenyl)thiophene-2-sulfonamide
CID 110362404
N-[5-[(3-morpholin-4-ylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 110362427
5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-N-(3-methylphenyl)benzenesulfonamide
CID 2982299

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(3-morpholin-4-ylphenyl)sulfamoyl]benzoic acid?
The IUPAC name of 4-methyl-3-[(3-morpholin-4-ylphenyl)sulfamoyl]benzoic acid (CID 51121483) is 4-methyl-3-[(3-morpholin-4-ylphenyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-methyl-3-[(3-morpholin-4-ylphenyl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-methyl-3-[(3-morpholin-4-ylphenyl)sulfamoyl]benzoic acid is Cc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cccc(N2CCOCC2)c1.
What is the InChIKey of 4-methyl-3-[(3-morpholin-4-ylphenyl)sulfamoyl]benzoic acid?
The InChIKey is SNBMYJKQJCTERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-13-5-6-14(18(21)22)11-17(13)26(23,24)19-15-3-2-4-16(12-15)20-7-9-25-10-8-20/h2-6,11-12,19H,7-10H2,1H3,(H,21,22).
What are the key properties of 4-methyl-3-[(3-morpholin-4-ylphenyl)sulfamoyl]benzoic acid?
4-methyl-3-[(3-morpholin-4-ylphenyl)sulfamoyl]benzoic acid has a molecular weight of 376.43 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(3-morpholin-4-ylphenyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 51121483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).