4-[(2,5-dichlorothiophen-3-yl)sulfonyl-ethylamino]oxolane-3-carboxylic acid

C11H13Cl2NO5S2 — CID 66246843

IUPAC4-[(2,5-dichlorothiophen-3-yl)sulfonyl-ethylamino]oxolane-3-carboxylic acid
SMILESCCN(C1COCC1C(=O)O)S(=O)(=O)c1cc(Cl)sc1Cl
InChIInChI=1S/C11H13Cl2NO5S2/c1-2-14(7-5-19-4-6(7)11(15)16)21(17,18)8-3-9(12)20-10(8)13/h3,6-7H,2,4-5H2,1H3,(H,15,16)
InChIKeyPTCPBTNDPQDFNI-UHFFFAOYSA-N
MW374.27 g/mol
LogP2.17
Rot. Bonds5

About 4-[(2,5-dichlorothiophen-3-yl)sulfonyl-ethylamino]oxolane-3-carboxylic acid

4-[(2,5-dichlorothiophen-3-yl)sulfonyl-ethylamino]oxolane-3-carboxylic acid (PubChem CID 66246843) has the molecular formula C11H13Cl2NO5S2 and a molecular weight of 374.27 g/mol. Its IUPAC name is 4-[(2,5-dichlorothiophen-3-yl)sulfonyl-ethylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2,5-dichlorothiophen-3-yl)sulfonyl-ethylamino]oxolane-3-carboxylic acid
PubChem CID66246843
Molecular FormulaC11H13Cl2NO5S2
Molecular Weight374.27 g/mol
Exact Mass372.96
IUPAC Name4-[(2,5-dichlorothiophen-3-yl)sulfonyl-ethylamino]oxolane-3-carboxylic acid
SMILESCCN(C1COCC1C(=O)O)S(=O)(=O)c1cc(Cl)sc1Cl
InChIInChI=1S/C11H13Cl2NO5S2/c1-2-14(7-5-19-4-6(7)11(15)16)21(17,18)8-3-9(12)20-10(8)13/h3,6-7H,2,4-5H2,1H3,(H,15,16)
InChIKeyPTCPBTNDPQDFNI-UHFFFAOYSA-N
XLogP2.17
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.27
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dichlorothiophen-3-yl)sulfonyl-ethylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(2,5-dichlorothiophen-3-yl)sulfonyl-ethylamino]oxolane-3-carboxylic acid (CID 66246843) is 4-[(2,5-dichlorothiophen-3-yl)sulfonyl-ethylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(2,5-dichlorothiophen-3-yl)sulfonyl-ethylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(2,5-dichlorothiophen-3-yl)sulfonyl-ethylamino]oxolane-3-carboxylic acid is CCN(C1COCC1C(=O)O)S(=O)(=O)c1cc(Cl)sc1Cl.
What is the InChIKey of 4-[(2,5-dichlorothiophen-3-yl)sulfonyl-ethylamino]oxolane-3-carboxylic acid?
The InChIKey is PTCPBTNDPQDFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2NO5S2/c1-2-14(7-5-19-4-6(7)11(15)16)21(17,18)8-3-9(12)20-10(8)13/h3,6-7H,2,4-5H2,1H3,(H,15,16).
What are the key properties of 4-[(2,5-dichlorothiophen-3-yl)sulfonyl-ethylamino]oxolane-3-carboxylic acid?
4-[(2,5-dichlorothiophen-3-yl)sulfonyl-ethylamino]oxolane-3-carboxylic acid has a molecular weight of 374.27 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dichlorothiophen-3-yl)sulfonyl-ethylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66246843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).