3-(3-ethylmorpholin-4-yl)sulfonyl-2-methylbenzoic acid

C14H19NO5S — CID 63743985

IUPAC3-(3-ethylmorpholin-4-yl)sulfonyl-2-methylbenzoic acid
SMILESCCC1COCCN1S(=O)(=O)c1cccc(C(=O)O)c1C
InChIInChI=1S/C14H19NO5S/c1-3-11-9-20-8-7-15(11)21(18,19)13-6-4-5-12(10(13)2)14(16)17/h4-6,11H,3,7-9H2,1-2H3,(H,16,17)
InChIKeyTXRCBDGZIIQUFZ-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.49
Rot. Bonds4

About 3-(3-ethylmorpholin-4-yl)sulfonyl-2-methylbenzoic acid

3-(3-ethylmorpholin-4-yl)sulfonyl-2-methylbenzoic acid (PubChem CID 63743985) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-(3-ethylmorpholin-4-yl)sulfonyl-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(3-ethylmorpholin-4-yl)sulfonyl-2-methylbenzoic acid
PubChem CID63743985
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name3-(3-ethylmorpholin-4-yl)sulfonyl-2-methylbenzoic acid
SMILESCCC1COCCN1S(=O)(=O)c1cccc(C(=O)O)c1C
InChIInChI=1S/C14H19NO5S/c1-3-11-9-20-8-7-15(11)21(18,19)13-6-4-5-12(10(13)2)14(16)17/h4-6,11H,3,7-9H2,1-2H3,(H,16,17)
InChIKeyTXRCBDGZIIQUFZ-UHFFFAOYSA-N
XLogP1.49
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 ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-5-(3-ethylmorpholin-4-yl)sulfonylbenzoic acid
CID 43612960
5-bromo-4-(3-ethylmorpholin-4-yl)sulfonylthiophene-2-carboxylic acid
CID 43612982
[4-(2-ethylphenyl)sulfonylmorpholin-3-yl]methanol
CID 126831492
2-[4-(3-ethylmorpholin-4-yl)sulfonylphenyl]acetic acid
CID 43612964
[3-(3-ethylmorpholin-4-yl)sulfonyl-2-pyridinyl]hydrazine
CID 43613582
5-(3-ethylmorpholin-4-yl)sulfonyl-3-methylthiophene-2-carboxylic acid
CID 43612947
5-bromo-2-(3-ethylmorpholin-4-yl)sulfonylaniline
CID 43611692
1-[3-(3-ethylmorpholin-4-yl)sulfonylphenyl]propan-1-ol
CID 60874201
4-[4-(bromomethyl)phenyl]sulfonyl-3-ethylmorpholine
CID 65480190
5-(3-ethylmorpholin-4-yl)sulfonyl-4-methoxy-2-methylaniline
CID 79961883
4-(5-bromothiophen-2-yl)sulfonyl-3-ethylmorpholine
CID 61392339
2-(3-ethylmorpholin-4-yl)sulfonyl-4-nitroaniline
CID 62146845

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylmorpholin-4-yl)sulfonyl-2-methylbenzoic acid?
The IUPAC name of 3-(3-ethylmorpholin-4-yl)sulfonyl-2-methylbenzoic acid (CID 63743985) is 3-(3-ethylmorpholin-4-yl)sulfonyl-2-methylbenzoic acid.
What is the SMILES notation for 3-(3-ethylmorpholin-4-yl)sulfonyl-2-methylbenzoic acid?
The canonical SMILES for 3-(3-ethylmorpholin-4-yl)sulfonyl-2-methylbenzoic acid is CCC1COCCN1S(=O)(=O)c1cccc(C(=O)O)c1C.
What is the InChIKey of 3-(3-ethylmorpholin-4-yl)sulfonyl-2-methylbenzoic acid?
The InChIKey is TXRCBDGZIIQUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-3-11-9-20-8-7-15(11)21(18,19)13-6-4-5-12(10(13)2)14(16)17/h4-6,11H,3,7-9H2,1-2H3,(H,16,17).
What are the key properties of 3-(3-ethylmorpholin-4-yl)sulfonyl-2-methylbenzoic acid?
3-(3-ethylmorpholin-4-yl)sulfonyl-2-methylbenzoic acid has a molecular weight of 313.38 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylmorpholin-4-yl)sulfonyl-2-methylbenzoic acid is sourced from PubChem (CID 63743985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).