4-[[2-(thiophen-2-ylsulfonylamino)propanoylamino]methyl]oxane-4-carboxylic acid

C14H20N2O6S2 — CID 120542107

IUPAC4-[[2-(thiophen-2-ylsulfonylamino)propanoylamino]methyl]oxane-4-carboxylic acid
SMILESCC(NS(=O)(=O)c1cccs1)C(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C14H20N2O6S2/c1-10(16-24(20,21)11-3-2-8-23-11)12(17)15-9-14(13(18)19)4-6-22-7-5-14/h2-3,8,10,16H,4-7,9H2,1H3,(H,15,17)(H,18,19)
InChIKeyIVIUNOKOBVMQGG-UHFFFAOYSA-N
MW376.46 g/mol
LogP0.41
Rot. Bonds7

About 4-[[2-(thiophen-2-ylsulfonylamino)propanoylamino]methyl]oxane-4-carboxylic acid

4-[[2-(thiophen-2-ylsulfonylamino)propanoylamino]methyl]oxane-4-carboxylic acid (PubChem CID 120542107) has the molecular formula C14H20N2O6S2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 4-[[2-(thiophen-2-ylsulfonylamino)propanoylamino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(thiophen-2-ylsulfonylamino)propanoylamino]methyl]oxane-4-carboxylic acid
PubChem CID120542107
Molecular FormulaC14H20N2O6S2
Molecular Weight376.46 g/mol
Exact Mass376.08
IUPAC Name4-[[2-(thiophen-2-ylsulfonylamino)propanoylamino]methyl]oxane-4-carboxylic acid
SMILESCC(NS(=O)(=O)c1cccs1)C(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C14H20N2O6S2/c1-10(16-24(20,21)11-3-2-8-23-11)12(17)15-9-14(13(18)19)4-6-22-7-5-14/h2-3,8,10,16H,4-7,9H2,1H3,(H,15,17)(H,18,19)
InChIKeyIVIUNOKOBVMQGG-UHFFFAOYSA-N
XLogP0.41
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-propyl-2-(thiophen-2-ylsulfonylamino)propanamide
CID 46820888
N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-2-(thiophen-2-ylsulfonylamino)propanamide
CID 55911991
(2R)-3-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-(thiophen-2-ylsulfonylamino)butanamide
CID 37259849
4-[[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]methyl]oxane-4-carboxylic acid
CID 115440346
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(thiophen-2-ylsulfonylamino)propanamide
CID 120944970
2-methyl-2-[2-(thiophen-2-ylsulfonylamino)propanoylamino]butanoic acid
CID 119199790
4-methyl-1-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxylic acid
CID 115441094
4-[2-(thiophen-2-ylsulfonylamino)propanoylamino]cyclohexane-1-carboxylic acid
CID 119230364
N-(3-iodophenyl)-2-(thiophen-2-ylsulfonylamino)propanamide
CID 55645413
N-piperidin-4-yl-2-(thiophen-2-ylsulfonylamino)propanamide
CID 119387925
N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2-(thiophen-2-ylsulfonylamino)propanamide
CID 56523305
N-[[3-(phenylmethoxymethyl)phenyl]methyl]-2-(thiophen-2-ylsulfonylamino)propanamide
CID 60556598

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(thiophen-2-ylsulfonylamino)propanoylamino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[2-(thiophen-2-ylsulfonylamino)propanoylamino]methyl]oxane-4-carboxylic acid (CID 120542107) is 4-[[2-(thiophen-2-ylsulfonylamino)propanoylamino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[2-(thiophen-2-ylsulfonylamino)propanoylamino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[2-(thiophen-2-ylsulfonylamino)propanoylamino]methyl]oxane-4-carboxylic acid is CC(NS(=O)(=O)c1cccs1)C(=O)NCC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[[2-(thiophen-2-ylsulfonylamino)propanoylamino]methyl]oxane-4-carboxylic acid?
The InChIKey is IVIUNOKOBVMQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O6S2/c1-10(16-24(20,21)11-3-2-8-23-11)12(17)15-9-14(13(18)19)4-6-22-7-5-14/h2-3,8,10,16H,4-7,9H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 4-[[2-(thiophen-2-ylsulfonylamino)propanoylamino]methyl]oxane-4-carboxylic acid?
4-[[2-(thiophen-2-ylsulfonylamino)propanoylamino]methyl]oxane-4-carboxylic acid has a molecular weight of 376.46 g/mol, XLogP of 0.41, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(thiophen-2-ylsulfonylamino)propanoylamino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120542107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).