3-(benzenesulfonyl)-5-morpholin-4-ylbenzoic acid

C17H17NO5S — CID 146173833

IUPAC3-(benzenesulfonyl)-5-morpholin-4-ylbenzoic acid
SMILESO=C(O)c1cc(N2CCOCC2)cc(S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C17H17NO5S/c19-17(20)13-10-14(18-6-8-23-9-7-18)12-16(11-13)24(21,22)15-4-2-1-3-5-15/h1-5,10-12H,6-9H2,(H,19,20)
InChIKeyNTGLFBZIBXRWDS-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.05
Rot. Bonds4

About 3-(benzenesulfonyl)-5-morpholin-4-ylbenzoic acid

3-(benzenesulfonyl)-5-morpholin-4-ylbenzoic acid (PubChem CID 146173833) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-5-morpholin-4-ylbenzoic acid.

Molecular Properties

Compound Name3-(benzenesulfonyl)-5-morpholin-4-ylbenzoic acid
PubChem CID146173833
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Name3-(benzenesulfonyl)-5-morpholin-4-ylbenzoic acid
SMILESO=C(O)c1cc(N2CCOCC2)cc(S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C17H17NO5S/c19-17(20)13-10-14(18-6-8-23-9-7-18)12-16(11-13)24(21,22)15-4-2-1-3-5-15/h1-5,10-12H,6-9H2,(H,19,20)
InChIKeyNTGLFBZIBXRWDS-UHFFFAOYSA-N
XLogP2.05
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-5-morpholin-4-ylbenzoic acid
CID 67513749
3-morpholin-4-yl-5-(trifluoromethoxy)benzoic acid
CID 67454022
3-morpholin-4-yl-5-nitrobenzoic acid
CID 59817793
[4-(benzenesulfonyl)piperazin-1-yl]-(4-morpholin-4-ylphenyl)methanone
CID 70703458
2-(benzenesulfonamido)-5-morpholin-4-ylbenzoic acid
CID 45302820
5-[4-(3,5-dicarboxyphenyl)piperazin-1-yl]benzene-1,3-dicarboxylic acid
CID 122230788
3-(2-fluoro-4-methylphenyl)-5-morpholin-4-ylbenzoic acid
CID 68733191
5-(azepan-1-yl)benzene-1,3-dicarboxylic acid
CID 79694523
4-(3-benzylsulfonyl-5-bromophenyl)morpholine;4-[3-bromo-5-[difluoro(phenyl)methyl]sulfonylphenyl]morpholine
CID 160842755
3-[(2-methoxy-5-morpholin-4-ylphenyl)sulfamoyl]benzoic acid
CID 110613237
morpholin-4-yl-(3-morpholin-4-ylphenyl)methanone
CID 22057964
2-(4-morpholin-4-ylbenzoyl)benzoic acid
CID 20536938

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-5-morpholin-4-ylbenzoic acid?
The IUPAC name of 3-(benzenesulfonyl)-5-morpholin-4-ylbenzoic acid (CID 146173833) is 3-(benzenesulfonyl)-5-morpholin-4-ylbenzoic acid.
What is the SMILES notation for 3-(benzenesulfonyl)-5-morpholin-4-ylbenzoic acid?
The canonical SMILES for 3-(benzenesulfonyl)-5-morpholin-4-ylbenzoic acid is O=C(O)c1cc(N2CCOCC2)cc(S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 3-(benzenesulfonyl)-5-morpholin-4-ylbenzoic acid?
The InChIKey is NTGLFBZIBXRWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5S/c19-17(20)13-10-14(18-6-8-23-9-7-18)12-16(11-13)24(21,22)15-4-2-1-3-5-15/h1-5,10-12H,6-9H2,(H,19,20).
What are the key properties of 3-(benzenesulfonyl)-5-morpholin-4-ylbenzoic acid?
3-(benzenesulfonyl)-5-morpholin-4-ylbenzoic acid has a molecular weight of 347.39 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-5-morpholin-4-ylbenzoic acid is sourced from PubChem (CID 146173833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).