ethyl 2-[6-chloro-2-hydroxy-3-(4,5,6,7-tetrahydro-1-benzofuran-7-ylcarbamoylamino)phenyl]sulfonylacetate

C19H21ClN2O7S — CID 146906672

IUPACethyl 2-[6-chloro-2-hydroxy-3-(4,5,6,7-tetrahydro-1-benzofuran-7-ylcarbamoylamino)phenyl]sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)c1c(Cl)ccc(NC(=O)NC2CCCc3ccoc32)c1O
InChIInChI=1S/C19H21ClN2O7S/c1-2-28-15(23)10-30(26,27)18-12(20)6-7-13(16(18)24)21-19(25)22-14-5-3-4-11-8-9-29-17(11)14/h6-9,14,24H,2-5,10H2,1H3,(H2,21,22,25)
InChIKeyAAMSGWWAPBSBPS-UHFFFAOYSA-N
MW456.90 g/mol
LogP3.17
Rot. Bonds6

About ethyl 2-[6-chloro-2-hydroxy-3-(4,5,6,7-tetrahydro-1-benzofuran-7-ylcarbamoylamino)phenyl]sulfonylacetate

ethyl 2-[6-chloro-2-hydroxy-3-(4,5,6,7-tetrahydro-1-benzofuran-7-ylcarbamoylamino)phenyl]sulfonylacetate (PubChem CID 146906672) has the molecular formula C19H21ClN2O7S and a molecular weight of 456.90 g/mol. Its IUPAC name is ethyl 2-[6-chloro-2-hydroxy-3-(4,5,6,7-tetrahydro-1-benzofuran-7-ylcarbamoylamino)phenyl]sulfonylacetate.

Molecular Properties

Compound Nameethyl 2-[6-chloro-2-hydroxy-3-(4,5,6,7-tetrahydro-1-benzofuran-7-ylcarbamoylamino)phenyl]sulfonylacetate
PubChem CID146906672
Molecular FormulaC19H21ClN2O7S
Molecular Weight456.90 g/mol
Exact Mass456.08
IUPAC Nameethyl 2-[6-chloro-2-hydroxy-3-(4,5,6,7-tetrahydro-1-benzofuran-7-ylcarbamoylamino)phenyl]sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)c1c(Cl)ccc(NC(=O)NC2CCCc3ccoc32)c1O
InChIInChI=1S/C19H21ClN2O7S/c1-2-28-15(23)10-30(26,27)18-12(20)6-7-13(16(18)24)21-19(25)22-14-5-3-4-11-8-9-29-17(11)14/h6-9,14,24H,2-5,10H2,1H3,(H2,21,22,25)
InChIKeyAAMSGWWAPBSBPS-UHFFFAOYSA-N
XLogP3.17
TPSA134.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.90
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-chloro-2-hydroxy-3-(4,5,6,7-tetrahydro-1-benzofuran-7-ylcarbamoylamino)phenyl]sulfonylacetate?
The IUPAC name of ethyl 2-[6-chloro-2-hydroxy-3-(4,5,6,7-tetrahydro-1-benzofuran-7-ylcarbamoylamino)phenyl]sulfonylacetate (CID 146906672) is ethyl 2-[6-chloro-2-hydroxy-3-(4,5,6,7-tetrahydro-1-benzofuran-7-ylcarbamoylamino)phenyl]sulfonylacetate.
What is the SMILES notation for ethyl 2-[6-chloro-2-hydroxy-3-(4,5,6,7-tetrahydro-1-benzofuran-7-ylcarbamoylamino)phenyl]sulfonylacetate?
The canonical SMILES for ethyl 2-[6-chloro-2-hydroxy-3-(4,5,6,7-tetrahydro-1-benzofuran-7-ylcarbamoylamino)phenyl]sulfonylacetate is CCOC(=O)CS(=O)(=O)c1c(Cl)ccc(NC(=O)NC2CCCc3ccoc32)c1O.
What is the InChIKey of ethyl 2-[6-chloro-2-hydroxy-3-(4,5,6,7-tetrahydro-1-benzofuran-7-ylcarbamoylamino)phenyl]sulfonylacetate?
The InChIKey is AAMSGWWAPBSBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O7S/c1-2-28-15(23)10-30(26,27)18-12(20)6-7-13(16(18)24)21-19(25)22-14-5-3-4-11-8-9-29-17(11)14/h6-9,14,24H,2-5,10H2,1H3,(H2,21,22,25).
What are the key properties of ethyl 2-[6-chloro-2-hydroxy-3-(4,5,6,7-tetrahydro-1-benzofuran-7-ylcarbamoylamino)phenyl]sulfonylacetate?
ethyl 2-[6-chloro-2-hydroxy-3-(4,5,6,7-tetrahydro-1-benzofuran-7-ylcarbamoylamino)phenyl]sulfonylacetate has a molecular weight of 456.90 g/mol, XLogP of 3.17, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-chloro-2-hydroxy-3-(4,5,6,7-tetrahydro-1-benzofuran-7-ylcarbamoylamino)phenyl]sulfonylacetate is sourced from PubChem (CID 146906672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).