4-amino-2-thiomorpholin-4-ylsulfonylbenzoic acid

C11H14N2O4S2 — CID 102930859

IUPAC4-amino-2-thiomorpholin-4-ylsulfonylbenzoic acid
SMILESNc1ccc(C(=O)O)c(S(=O)(=O)N2CCSCC2)c1
InChIInChI=1S/C11H14N2O4S2/c12-8-1-2-9(11(14)15)10(7-8)19(16,17)13-3-5-18-6-4-13/h1-2,7H,3-6,12H2,(H,14,15)
InChIKeyHSULKWPBZNOJKQ-UHFFFAOYSA-N
MW302.38 g/mol
LogP0.70
Rot. Bonds3

About 4-amino-2-thiomorpholin-4-ylsulfonylbenzoic acid

4-amino-2-thiomorpholin-4-ylsulfonylbenzoic acid (PubChem CID 102930859) has the molecular formula C11H14N2O4S2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 4-amino-2-thiomorpholin-4-ylsulfonylbenzoic acid.

Molecular Properties

Compound Name4-amino-2-thiomorpholin-4-ylsulfonylbenzoic acid
PubChem CID102930859
Molecular FormulaC11H14N2O4S2
Molecular Weight302.38 g/mol
Exact Mass302.04
IUPAC Name4-amino-2-thiomorpholin-4-ylsulfonylbenzoic acid
SMILESNc1ccc(C(=O)O)c(S(=O)(=O)N2CCSCC2)c1
InChIInChI=1S/C11H14N2O4S2/c12-8-1-2-9(11(14)15)10(7-8)19(16,17)13-3-5-18-6-4-13/h1-2,7H,3-6,12H2,(H,14,15)
InChIKeyHSULKWPBZNOJKQ-UHFFFAOYSA-N
XLogP0.70
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 50.70
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

4-amino-2-(1,4-oxazepan-4-ylsulfonyl)benzoic acid
CID 102931217
4-amino-2-(2,2-dimethylmorpholin-4-yl)sulfonylbenzoic acid
CID 102931001
2-methyl-5-thiomorpholin-4-ylsulfonylbenzoic acid
CID 29266576
5-amino-2-thiomorpholin-4-ylbenzoic acid
CID 12784668
methyl 4-amino-2-(2-methylthiomorpholin-4-yl)sulfonylbenzoate
CID 102931705
methyl 4-amino-2-morpholin-4-ylsulfonylbenzoate
CID 102930731
5-chloro-2-methyl-3-thiomorpholin-4-ylsulfonylbenzoic acid
CID 82883111
2-thiomorpholin-4-ylsulfonylaniline
CID 28786580
4-amino-2-(2,3-dimethylpiperidin-1-yl)sulfonylbenzoic acid
CID 102931184
5-methyl-4-thiomorpholin-4-ylsulfonylfuran-2-carboxylic acid
CID 62803789
4-amino-2-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoic acid
CID 106773819
2-(azepan-1-ylsulfonyl)-4-fluorobenzoic acid
CID 102919377

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-thiomorpholin-4-ylsulfonylbenzoic acid?
The IUPAC name of 4-amino-2-thiomorpholin-4-ylsulfonylbenzoic acid (CID 102930859) is 4-amino-2-thiomorpholin-4-ylsulfonylbenzoic acid.
What is the SMILES notation for 4-amino-2-thiomorpholin-4-ylsulfonylbenzoic acid?
The canonical SMILES for 4-amino-2-thiomorpholin-4-ylsulfonylbenzoic acid is Nc1ccc(C(=O)O)c(S(=O)(=O)N2CCSCC2)c1.
What is the InChIKey of 4-amino-2-thiomorpholin-4-ylsulfonylbenzoic acid?
The InChIKey is HSULKWPBZNOJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S2/c12-8-1-2-9(11(14)15)10(7-8)19(16,17)13-3-5-18-6-4-13/h1-2,7H,3-6,12H2,(H,14,15).
What are the key properties of 4-amino-2-thiomorpholin-4-ylsulfonylbenzoic acid?
4-amino-2-thiomorpholin-4-ylsulfonylbenzoic acid has a molecular weight of 302.38 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-thiomorpholin-4-ylsulfonylbenzoic acid is sourced from PubChem (CID 102930859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).