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

C13H18N2O5S — CID 102931001

IUPAC4-amino-2-(2,2-dimethylmorpholin-4-yl)sulfonylbenzoic acid
SMILESCC1(C)CN(S(=O)(=O)c2cc(N)ccc2C(=O)O)CCO1
InChIInChI=1S/C13H18N2O5S/c1-13(2)8-15(5-6-20-13)21(18,19)11-7-9(14)3-4-10(11)12(16)17/h3-4,7H,5-6,8,14H2,1-2H3,(H,16,17)
InChIKeyGTXBPEDVZIRUCS-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.77
Rot. Bonds3

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

4-amino-2-(2,2-dimethylmorpholin-4-yl)sulfonylbenzoic acid (PubChem CID 102931001) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 4-amino-2-(2,2-dimethylmorpholin-4-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name4-amino-2-(2,2-dimethylmorpholin-4-yl)sulfonylbenzoic acid
PubChem CID102931001
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name4-amino-2-(2,2-dimethylmorpholin-4-yl)sulfonylbenzoic acid
SMILESCC1(C)CN(S(=O)(=O)c2cc(N)ccc2C(=O)O)CCO1
InChIInChI=1S/C13H18N2O5S/c1-13(2)8-15(5-6-20-13)21(18,19)11-7-9(14)3-4-10(11)12(16)17/h3-4,7H,5-6,8,14H2,1-2H3,(H,16,17)
InChIKeyGTXBPEDVZIRUCS-UHFFFAOYSA-N
XLogP0.77
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(2,2-dimethylmorpholin-4-yl)sulfonyl-4-ethoxyaniline
CID 43663015
4-(2,2-dimethylmorpholin-4-yl)sulfonyl-3-nitroaniline
CID 62147726
4-amino-2-(1,4-oxazepan-4-ylsulfonyl)benzoic acid
CID 102931217
2-bromo-5-(2,2-dimethylmorpholin-4-yl)sulfonylbenzoic acid
CID 43430976
4-(2,2-dimethylmorpholin-4-yl)sulfonyl-3-fluorobenzoic acid
CID 79177245
3-(2,2-dimethylmorpholin-4-yl)sulfonyl-4-fluoro-5-methylaniline
CID 80645839
4-amino-2-thiomorpholin-4-ylsulfonylbenzoic acid
CID 102930859
5-bromo-4-(2,2-dimethylmorpholin-4-yl)sulfonylthiophene-2-carboxylic acid
CID 43592596
2-(2,2-dimethylmorpholin-4-yl)sulfonyl-5-methoxyaniline
CID 43592433
methyl 4-amino-2-morpholin-4-ylsulfonylbenzoate
CID 102930731
4-amino-2-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoic acid
CID 106773819
4-chloro-3-(2,2-dimethylmorpholin-4-yl)sulfonylbenzenecarbothioamide
CID 80694525

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2,2-dimethylmorpholin-4-yl)sulfonylbenzoic acid?
The IUPAC name of 4-amino-2-(2,2-dimethylmorpholin-4-yl)sulfonylbenzoic acid (CID 102931001) is 4-amino-2-(2,2-dimethylmorpholin-4-yl)sulfonylbenzoic acid.
What is the SMILES notation for 4-amino-2-(2,2-dimethylmorpholin-4-yl)sulfonylbenzoic acid?
The canonical SMILES for 4-amino-2-(2,2-dimethylmorpholin-4-yl)sulfonylbenzoic acid is CC1(C)CN(S(=O)(=O)c2cc(N)ccc2C(=O)O)CCO1.
What is the InChIKey of 4-amino-2-(2,2-dimethylmorpholin-4-yl)sulfonylbenzoic acid?
The InChIKey is GTXBPEDVZIRUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-13(2)8-15(5-6-20-13)21(18,19)11-7-9(14)3-4-10(11)12(16)17/h3-4,7H,5-6,8,14H2,1-2H3,(H,16,17).
What are the key properties of 4-amino-2-(2,2-dimethylmorpholin-4-yl)sulfonylbenzoic acid?
4-amino-2-(2,2-dimethylmorpholin-4-yl)sulfonylbenzoic acid has a molecular weight of 314.36 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2,2-dimethylmorpholin-4-yl)sulfonylbenzoic acid is sourced from PubChem (CID 102931001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).