4-(2,5-dimethylmorpholin-4-yl)sulfonylbenzoic acid

C13H17NO5S — CID 43421867

IUPAC4-(2,5-dimethylmorpholin-4-yl)sulfonylbenzoic acid
SMILESCC1CN(S(=O)(=O)c2ccc(C(=O)O)cc2)C(C)CO1
InChIInChI=1S/C13H17NO5S/c1-9-8-19-10(2)7-14(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)
InChIKeyICLLUJWWLJPHHK-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.18
Rot. Bonds3

About 4-(2,5-dimethylmorpholin-4-yl)sulfonylbenzoic acid

4-(2,5-dimethylmorpholin-4-yl)sulfonylbenzoic acid (PubChem CID 43421867) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 4-(2,5-dimethylmorpholin-4-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name4-(2,5-dimethylmorpholin-4-yl)sulfonylbenzoic acid
PubChem CID43421867
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name4-(2,5-dimethylmorpholin-4-yl)sulfonylbenzoic acid
SMILESCC1CN(S(=O)(=O)c2ccc(C(=O)O)cc2)C(C)CO1
InChIInChI=1S/C13H17NO5S/c1-9-8-19-10(2)7-14(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)
InChIKeyICLLUJWWLJPHHK-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

2-[4-(2,5-dimethylmorpholin-4-yl)sulfonylphenyl]acetic acid
CID 43544549
2,5-dimethyl-4-[4-(tetrazol-1-yl)phenyl]sulfonylmorpholine
CID 49239732
4-(2-methylmorpholin-4-yl)sulfonylbenzoic acid
CID 18072868
(2S,5R)-4-[(6-chloro-3-pyridinyl)sulfonyl]-2,5-dimethylmorpholine
CID 51682945
4-(4-cyclopentyloxyphenyl)sulfonyl-2,5-dimethylmorpholine
CID 110727700
2-chloro-5-(2,5-dimethylmorpholin-4-yl)sulfonylbenzonitrile
CID 47304224
3-(2,5-dimethylmorpholin-4-yl)sulfonylbenzenesulfonyl fluoride
CID 114791367
[(2S,5R)-2,5-dimethylmorpholin-4-yl]-(4-methylsulfonylphenyl)methanone
CID 94050959
3-[4-(2,5-dimethylmorpholin-4-yl)sulfonylpyrazol-1-yl]propanoic acid
CID 43544547
(2R,5R)-4-(3-chloro-4-methoxyphenyl)sulfonyl-2,5-dimethylmorpholine
CID 51943139
4-(4-chloro-3-nitrophenyl)sulfonyl-2,5-dimethylmorpholine
CID 43544676
[5-methyl-4-(4-methylphenyl)sulfonylmorpholin-2-yl]methanol
CID 81219261

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylmorpholin-4-yl)sulfonylbenzoic acid?
The IUPAC name of 4-(2,5-dimethylmorpholin-4-yl)sulfonylbenzoic acid (CID 43421867) is 4-(2,5-dimethylmorpholin-4-yl)sulfonylbenzoic acid.
What is the SMILES notation for 4-(2,5-dimethylmorpholin-4-yl)sulfonylbenzoic acid?
The canonical SMILES for 4-(2,5-dimethylmorpholin-4-yl)sulfonylbenzoic acid is CC1CN(S(=O)(=O)c2ccc(C(=O)O)cc2)C(C)CO1.
What is the InChIKey of 4-(2,5-dimethylmorpholin-4-yl)sulfonylbenzoic acid?
The InChIKey is ICLLUJWWLJPHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-9-8-19-10(2)7-14(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-(2,5-dimethylmorpholin-4-yl)sulfonylbenzoic acid?
4-(2,5-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-(2,5-dimethylmorpholin-4-yl)sulfonylbenzoic acid is sourced from PubChem (CID 43421867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).