4-ethyl-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid

C14H19NO5S — CID 43542006

IUPAC4-ethyl-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)N1CCOCC1C
InChIInChI=1S/C14H19NO5S/c1-3-11-4-5-12(14(16)17)8-13(11)21(18,19)15-6-7-20-9-10(15)2/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,16,17)
InChIKeyIUYVNRLFLFSTBA-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.36
Rot. Bonds4

About 4-ethyl-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid

4-ethyl-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid (PubChem CID 43542006) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-ethyl-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name4-ethyl-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid
PubChem CID43542006
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name4-ethyl-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)N1CCOCC1C
InChIInChI=1S/C14H19NO5S/c1-3-11-4-5-12(14(16)17)8-13(11)21(18,19)15-6-7-20-9-10(15)2/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,16,17)
InChIKeyIUYVNRLFLFSTBA-UHFFFAOYSA-N
XLogP1.36
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid
CID 43429186
4-ethyl-3-[(3R)-3-methylmorpholin-4-yl]sulfonylaniline
CID 106773841
4-ethyl-3-(2-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 43311471
4-bromo-3-methyl-5-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoic acid
CID 106773970
N-[[4-fluoro-2-(3-methylmorpholin-4-yl)sulfonylphenyl]methyl]ethanamine
CID 102920370
4-amino-2-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoic acid
CID 106773819
2-[4-(3-methylmorpholin-4-yl)sulfonylphenyl]acetic acid
CID 43542002
2,6-dichloro-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid
CID 43429187
5-[(3R)-3-methylmorpholin-4-yl]sulfonylfuran-2-carboxylic acid
CID 106773973
(4-ethyl-3-morpholin-4-ylsulfonylphenyl)-morpholin-4-ylmethanone
CID 43058655
[3-fluoro-4-(3-methylmorpholin-4-yl)sulfonylphenyl]methanol
CID 79187452
N-butan-2-yl-4-(3-methylmorpholin-4-yl)sulfonylbenzamide
CID 110343681

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid?
The IUPAC name of 4-ethyl-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid (CID 43542006) is 4-ethyl-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid.
What is the SMILES notation for 4-ethyl-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid?
The canonical SMILES for 4-ethyl-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid is CCc1ccc(C(=O)O)cc1S(=O)(=O)N1CCOCC1C.
What is the InChIKey of 4-ethyl-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid?
The InChIKey is IUYVNRLFLFSTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-3-11-4-5-12(14(16)17)8-13(11)21(18,19)15-6-7-20-9-10(15)2/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,16,17).
What are the key properties of 4-ethyl-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid?
4-ethyl-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid has a molecular weight of 313.38 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid is sourced from PubChem (CID 43542006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).