4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoic acid

C13H17NO5S — CID 2770973

IUPAC4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoic acid
SMILESCC1CN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC(C)O1
InChIInChI=1S/C13H17NO5S/c1-9-7-14(8-10(2)19-9)20(17,18)12-5-3-11(4-6-12)13(15)16/h3-6,9-10H,7-8H2,1-2H3,(H,15,16)
InChIKeyKUPQRFNEGVYXAT-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.18
Rot. Bonds3

About 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoic acid

4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoic acid (PubChem CID 2770973) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoic acid
PubChem CID2770973
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoic acid
SMILESCC1CN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC(C)O1
InChIInChI=1S/C13H17NO5S/c1-9-7-14(8-10(2)19-9)20(17,18)12-5-3-11(4-6-12)13(15)16/h3-6,9-10H,7-8H2,1-2H3,(H,15,16)
InChIKeyKUPQRFNEGVYXAT-UHFFFAOYSA-N
XLogP1.18
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 ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Probenecid
CID 4911
4-((Diethylamino)sulfonyl)benzoic acid
CID 14604
4-(Pyrrolidine-1-sulfonyl)benzoic acid
CID 763651
3-[(4-Methylpiperazin-1-yl)sulfonyl]benzoic acid
CID 1081456
4-(Dimethylsulfamoyl)benzoic acid
CID 14572
4-Methyl-3-(morpholine-4-sulfonyl)benzoic acid
CID 767897
3-[Bis(2-hydroxyethyl)sulfamoyl]benzoic acid
CID 4280
4-((Dibutylamino)sulfonyl)benzoic acid
CID 11032
4-[(Tetrahydro-furan-2-ylmethyl)-sulfamoyl]-benzoic acid
CID 2856177
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

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoic acid?
The IUPAC name of 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoic acid (CID 2770973) is 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoic acid.
What is the SMILES notation for 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoic acid?
The canonical SMILES for 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoic acid is CC1CN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC(C)O1.
What is the InChIKey of 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoic acid?
The InChIKey is KUPQRFNEGVYXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-9-7-14(8-10(2)19-9)20(17,18)12-5-3-11(4-6-12)13(15)16/h3-6,9-10H,7-8H2,1-2H3,(H,15,16).
What are the key properties of 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoic acid?
4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoic acid has a molecular weight of 299.35 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoic acid is sourced from PubChem (CID 2770973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).