4-[(2,2-dimethyloxan-4-yl)sulfamoyl]thiophene-2-carboxylic acid

C12H17NO5S2 — CID 83028070

IUPAC4-[(2,2-dimethyloxan-4-yl)sulfamoyl]thiophene-2-carboxylic acid
SMILESCC1(C)CC(NS(=O)(=O)c2csc(C(=O)O)c2)CCO1
InChIInChI=1S/C12H17NO5S2/c1-12(2)6-8(3-4-18-12)13-20(16,17)9-5-10(11(14)15)19-7-9/h5,7-8,13H,3-4,6H2,1-2H3,(H,14,15)
InChIKeyQLDDYIAQUZNZQE-UHFFFAOYSA-N
MW319.40 g/mol
LogP1.68
Rot. Bonds4

About 4-[(2,2-dimethyloxan-4-yl)sulfamoyl]thiophene-2-carboxylic acid

4-[(2,2-dimethyloxan-4-yl)sulfamoyl]thiophene-2-carboxylic acid (PubChem CID 83028070) has the molecular formula C12H17NO5S2 and a molecular weight of 319.40 g/mol. Its IUPAC name is 4-[(2,2-dimethyloxan-4-yl)sulfamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2,2-dimethyloxan-4-yl)sulfamoyl]thiophene-2-carboxylic acid
PubChem CID83028070
Molecular FormulaC12H17NO5S2
Molecular Weight319.40 g/mol
Exact Mass319.05
IUPAC Name4-[(2,2-dimethyloxan-4-yl)sulfamoyl]thiophene-2-carboxylic acid
SMILESCC1(C)CC(NS(=O)(=O)c2csc(C(=O)O)c2)CCO1
InChIInChI=1S/C12H17NO5S2/c1-12(2)6-8(3-4-18-12)13-20(16,17)9-5-10(11(14)15)19-7-9/h5,7-8,13H,3-4,6H2,1-2H3,(H,14,15)
InChIKeyQLDDYIAQUZNZQE-UHFFFAOYSA-N
XLogP1.68
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3-hydroxy-2,2-dimethylcyclobutyl)sulfamoyl]thiophene-2-carboxylic acid
CID 114628940
4-(oxan-3-ylsulfamoyl)thiophene-2-carboxylic acid
CID 55248976
4-acetyl-N-(2,2-dimethyloxan-4-yl)benzenesulfonamide
CID 115563563
4-[(1,1-dioxothian-4-yl)sulfamoyl]thiophene-2-carboxylic acid
CID 63617641
4-amino-N-(2,2-dimethyloxan-4-yl)benzenesulfonamide
CID 83027811
4-amino-N-(2,2-dimethyloxan-4-yl)-3-methylbenzenesulfonamide
CID 83026925
N-(2,2-dimethyloxan-4-yl)-1H-pyrazole-4-sulfonamide
CID 113336491
4-[(2-oxooxolan-3-yl)sulfamoyl]thiophene-2-carboxylic acid
CID 65416177
N-(2,2-dimethyloxan-4-yl)-4-(1-hydroxyethyl)benzenesulfonamide
CID 83035231
4-[(1-cyclopropylpyrrolidin-3-yl)sulfamoyl]thiophene-2-carboxylic acid
CID 63618836
N-(2,2-dimethyloxan-4-yl)-4-(ethylamino)benzenesulfonamide
CID 83035482
N-(2,2-dimethyloxan-4-yl)-4-morpholin-4-ylsulfonylbenzenesulfonamide
CID 648544

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethyloxan-4-yl)sulfamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[(2,2-dimethyloxan-4-yl)sulfamoyl]thiophene-2-carboxylic acid (CID 83028070) is 4-[(2,2-dimethyloxan-4-yl)sulfamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(2,2-dimethyloxan-4-yl)sulfamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[(2,2-dimethyloxan-4-yl)sulfamoyl]thiophene-2-carboxylic acid is CC1(C)CC(NS(=O)(=O)c2csc(C(=O)O)c2)CCO1.
What is the InChIKey of 4-[(2,2-dimethyloxan-4-yl)sulfamoyl]thiophene-2-carboxylic acid?
The InChIKey is QLDDYIAQUZNZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S2/c1-12(2)6-8(3-4-18-12)13-20(16,17)9-5-10(11(14)15)19-7-9/h5,7-8,13H,3-4,6H2,1-2H3,(H,14,15).
What are the key properties of 4-[(2,2-dimethyloxan-4-yl)sulfamoyl]thiophene-2-carboxylic acid?
4-[(2,2-dimethyloxan-4-yl)sulfamoyl]thiophene-2-carboxylic acid has a molecular weight of 319.40 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethyloxan-4-yl)sulfamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 83028070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).