ethyl 2-[(5-chlorothiophen-2-yl)sulfonyl-propylamino]acetate

C11H16ClNO4S2 — CID 54898724

IUPACethyl 2-[(5-chlorothiophen-2-yl)sulfonyl-propylamino]acetate
SMILESCCCN(CC(=O)OCC)S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C11H16ClNO4S2/c1-3-7-13(8-10(14)17-4-2)19(15,16)11-6-5-9(12)18-11/h5-6H,3-4,7-8H2,1-2H3
InChIKeyPXDSSUJSCDVNPN-UHFFFAOYSA-N
MW325.84 g/mol
LogP2.37
Rot. Bonds7

About ethyl 2-[(5-chlorothiophen-2-yl)sulfonyl-propylamino]acetate

ethyl 2-[(5-chlorothiophen-2-yl)sulfonyl-propylamino]acetate (PubChem CID 54898724) has the molecular formula C11H16ClNO4S2 and a molecular weight of 325.84 g/mol. Its IUPAC name is ethyl 2-[(5-chlorothiophen-2-yl)sulfonyl-propylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(5-chlorothiophen-2-yl)sulfonyl-propylamino]acetate
PubChem CID54898724
Molecular FormulaC11H16ClNO4S2
Molecular Weight325.84 g/mol
Exact Mass325.02
IUPAC Nameethyl 2-[(5-chlorothiophen-2-yl)sulfonyl-propylamino]acetate
SMILESCCCN(CC(=O)OCC)S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C11H16ClNO4S2/c1-3-7-13(8-10(14)17-4-2)19(15,16)11-6-5-9(12)18-11/h5-6H,3-4,7-8H2,1-2H3
InChIKeyPXDSSUJSCDVNPN-UHFFFAOYSA-N
XLogP2.37
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-chlorothiophen-2-yl)sulfonyl-propylamino]acetate?
The IUPAC name of ethyl 2-[(5-chlorothiophen-2-yl)sulfonyl-propylamino]acetate (CID 54898724) is ethyl 2-[(5-chlorothiophen-2-yl)sulfonyl-propylamino]acetate.
What is the SMILES notation for ethyl 2-[(5-chlorothiophen-2-yl)sulfonyl-propylamino]acetate?
The canonical SMILES for ethyl 2-[(5-chlorothiophen-2-yl)sulfonyl-propylamino]acetate is CCCN(CC(=O)OCC)S(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of ethyl 2-[(5-chlorothiophen-2-yl)sulfonyl-propylamino]acetate?
The InChIKey is PXDSSUJSCDVNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO4S2/c1-3-7-13(8-10(14)17-4-2)19(15,16)11-6-5-9(12)18-11/h5-6H,3-4,7-8H2,1-2H3.
What are the key properties of ethyl 2-[(5-chlorothiophen-2-yl)sulfonyl-propylamino]acetate?
ethyl 2-[(5-chlorothiophen-2-yl)sulfonyl-propylamino]acetate has a molecular weight of 325.84 g/mol, XLogP of 2.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-chlorothiophen-2-yl)sulfonyl-propylamino]acetate is sourced from PubChem (CID 54898724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).