3,4-diethoxy-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzenesulfonamide

C18H23NO5S — CID 86924122

IUPAC3,4-diethoxy-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NC2CCCc3occc32)cc1OCC
InChIInChI=1S/C18H23NO5S/c1-3-22-17-9-8-13(12-18(17)23-4-2)25(20,21)19-15-6-5-7-16-14(15)10-11-24-16/h8-12,15,19H,3-7H2,1-2H3
InChIKeyXYJALXMIEOHORM-UHFFFAOYSA-N
MW365.45 g/mol
LogP3.43
Rot. Bonds7

About 3,4-diethoxy-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzenesulfonamide

3,4-diethoxy-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzenesulfonamide (PubChem CID 86924122) has the molecular formula C18H23NO5S and a molecular weight of 365.45 g/mol. Its IUPAC name is 3,4-diethoxy-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name3,4-diethoxy-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzenesulfonamide
PubChem CID86924122
Molecular FormulaC18H23NO5S
Molecular Weight365.45 g/mol
Exact Mass365.13
IUPAC Name3,4-diethoxy-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NC2CCCc3occc32)cc1OCC
InChIInChI=1S/C18H23NO5S/c1-3-22-17-9-8-13(12-18(17)23-4-2)25(20,21)19-15-6-5-7-16-14(15)10-11-24-16/h8-12,15,19H,3-7H2,1-2H3
InChIKeyXYJALXMIEOHORM-UHFFFAOYSA-N
XLogP3.43
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-diethoxy-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzenesulfonamide?
The IUPAC name of 3,4-diethoxy-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzenesulfonamide (CID 86924122) is 3,4-diethoxy-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzenesulfonamide.
What is the SMILES notation for 3,4-diethoxy-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzenesulfonamide?
The canonical SMILES for 3,4-diethoxy-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzenesulfonamide is CCOc1ccc(S(=O)(=O)NC2CCCc3occc32)cc1OCC.
What is the InChIKey of 3,4-diethoxy-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzenesulfonamide?
The InChIKey is XYJALXMIEOHORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5S/c1-3-22-17-9-8-13(12-18(17)23-4-2)25(20,21)19-15-6-5-7-16-14(15)10-11-24-16/h8-12,15,19H,3-7H2,1-2H3.
What are the key properties of 3,4-diethoxy-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzenesulfonamide?
3,4-diethoxy-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzenesulfonamide has a molecular weight of 365.45 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethoxy-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzenesulfonamide is sourced from PubChem (CID 86924122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).