3,4-dimethyl-5-morpholin-4-ylsulfonylbenzoic acid

C13H17NO5S — CID 699559

IUPAC3,4-dimethyl-5-morpholin-4-ylsulfonylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)N2CCOCC2)c1C
InChIInChI=1S/C13H17NO5S/c1-9-7-11(13(15)16)8-12(10(9)2)20(17,18)14-3-5-19-6-4-14/h7-8H,3-6H2,1-2H3,(H,15,16)
InChIKeyHKFWSTAJHSZYBC-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.02
Rot. Bonds3

About 3,4-dimethyl-5-morpholin-4-ylsulfonylbenzoic acid

3,4-dimethyl-5-morpholin-4-ylsulfonylbenzoic acid (PubChem CID 699559) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 3,4-dimethyl-5-morpholin-4-ylsulfonylbenzoic acid.

Molecular Properties

Compound Name3,4-dimethyl-5-morpholin-4-ylsulfonylbenzoic acid
PubChem CID699559
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name3,4-dimethyl-5-morpholin-4-ylsulfonylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)N2CCOCC2)c1C
InChIInChI=1S/C13H17NO5S/c1-9-7-11(13(15)16)8-12(10(9)2)20(17,18)14-3-5-19-6-4-14/h7-8H,3-6H2,1-2H3,(H,15,16)
InChIKeyHKFWSTAJHSZYBC-UHFFFAOYSA-N
XLogP1.02
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-Methyl-3-(morpholine-4-sulfonyl)benzoic acid
CID 767897
4-[(2,6-Dimethylmorpholin-4-yl)sulfonyl]benzoic acid
CID 2770973
4-Methyl-3-(piperidine-1-sulfonyl)benzoic acid
CID 2057275
3-(Morpholine-4-sulfonyl)benzoic acid
CID 257476
4-(Morpholine-4-sulfonyl)benzoic acid
CID 559416
3-[(2,6-Dimethylmorpholin-4-yl)sulfonyl]benzoic acid
CID 2910258
[2-(2,5-Dimethylphenyl)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 3879364
2-Methyl-5-(morpholine-4-sulfonyl)-benzoic acid
CID 872135
4-Fluoro-3-(morpholine-4-sulfonyl)benzoic acid
CID 692716
2-Fluoro-5-(morpholin-4-ylsulfonyl)benzoic acid
CID 773053
[2-Oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 3380710
1-[(3-Carboxy-6-methylphenyl)sulfonyl]piperidine-4-carboxylic acid
CID 973068

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-morpholin-4-ylsulfonylbenzoic acid?
The IUPAC name of 3,4-dimethyl-5-morpholin-4-ylsulfonylbenzoic acid (CID 699559) is 3,4-dimethyl-5-morpholin-4-ylsulfonylbenzoic acid.
What is the SMILES notation for 3,4-dimethyl-5-morpholin-4-ylsulfonylbenzoic acid?
The canonical SMILES for 3,4-dimethyl-5-morpholin-4-ylsulfonylbenzoic acid is Cc1cc(C(=O)O)cc(S(=O)(=O)N2CCOCC2)c1C.
What is the InChIKey of 3,4-dimethyl-5-morpholin-4-ylsulfonylbenzoic acid?
The InChIKey is HKFWSTAJHSZYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-9-7-11(13(15)16)8-12(10(9)2)20(17,18)14-3-5-19-6-4-14/h7-8H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 3,4-dimethyl-5-morpholin-4-ylsulfonylbenzoic acid?
3,4-dimethyl-5-morpholin-4-ylsulfonylbenzoic acid has a molecular weight of 299.35 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-morpholin-4-ylsulfonylbenzoic acid is sourced from PubChem (CID 699559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).