2-[3-(furan-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide

C16H18N2O4S — CID 110310919

IUPAC2-[3-(furan-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESNS(=O)(=O)c1ccc2c(c1)CN(C(=O)CCc1ccco1)CC2
InChIInChI=1S/C16H18N2O4S/c17-23(20,21)15-5-3-12-7-8-18(11-13(12)10-15)16(19)6-4-14-2-1-9-22-14/h1-3,5,9-10H,4,6-8,11H2,(H2,17,20,21)
InChIKeyJXOOFKWPERLDID-UHFFFAOYSA-N
MW334.40 g/mol
LogP1.44
Rot. Bonds4

About 2-[3-(furan-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide

2-[3-(furan-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide (PubChem CID 110310919) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is 2-[3-(furan-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

Molecular Properties

Compound Name2-[3-(furan-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
PubChem CID110310919
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name2-[3-(furan-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESNS(=O)(=O)c1ccc2c(c1)CN(C(=O)CCc1ccco1)CC2
InChIInChI=1S/C16H18N2O4S/c17-23(20,21)15-5-3-12-7-8-18(11-13(12)10-15)16(19)6-4-14-2-1-9-22-14/h1-3,5,9-10H,4,6-8,11H2,(H2,17,20,21)
InChIKeyJXOOFKWPERLDID-UHFFFAOYSA-N
XLogP1.44
TPSA93.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(furan-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The IUPAC name of 2-[3-(furan-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide (CID 110310919) is 2-[3-(furan-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide.
What is the SMILES notation for 2-[3-(furan-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The canonical SMILES for 2-[3-(furan-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide is NS(=O)(=O)c1ccc2c(c1)CN(C(=O)CCc1ccco1)CC2.
What is the InChIKey of 2-[3-(furan-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The InChIKey is JXOOFKWPERLDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c17-23(20,21)15-5-3-12-7-8-18(11-13(12)10-15)16(19)6-4-14-2-1-9-22-14/h1-3,5,9-10H,4,6-8,11H2,(H2,17,20,21).
What are the key properties of 2-[3-(furan-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
2-[3-(furan-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide has a molecular weight of 334.40 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(furan-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 110310919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).