8-(benzenesulfonyl)-6-chloro-1-methyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridine;8-(benzenesulfonyl)-6-chloro-3-methyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridine;dihydrochloride

C36H34Cl4N2O6S2 — CID 159087085

IUPAC8-(benzenesulfonyl)-6-chloro-1-methyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridine;8-(benzenesulfonyl)-6-chloro-3-methyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridine;dihydrochloride
SMILESCC1Cc2oc3c(Cl)cc(S(=O)(=O)c4ccccc4)cc3c2CN1.CC1NCCc2oc3c(Cl)cc(S(=O)(=O)c4ccccc4)cc3c21.Cl.Cl
InChIInChI=1S/2C18H16ClNO3S.2ClH/c1-11-7-17-15(10-20-11)14-8-13(9-16(19)18(14)23-17)24(21,22)12-5-3-2-4-6-12;1-11-17-14-9-13(24(21,22)12-5-3-2-4-6-12)10-15(19)18(14)23-16(17)7-8-20-11;;/h2-6,8-9,11,20H,7,10H2,1H3;2-6,9-11,20H,7-8H2,1H3;2*1H
InChIKeyMCXVVTHXURJSPA-UHFFFAOYSA-N
MW796.62 g/mol
LogP8.92
Rot. Bonds4

About 8-(benzenesulfonyl)-6-chloro-1-methyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridine;8-(benzenesulfonyl)-6-chloro-3-methyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridine;dihydrochloride

8-(benzenesulfonyl)-6-chloro-1-methyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridine;8-(benzenesulfonyl)-6-chloro-3-methyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridine;dihydrochloride (PubChem CID 159087085) has the molecular formula C36H34Cl4N2O6S2 and a molecular weight of 796.62 g/mol. Its IUPAC name is 8-(benzenesulfonyl)-6-chloro-1-methyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridine;8-(benzenesulfonyl)-6-chloro-3-methyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridine;dihydrochloride.

Molecular Properties

Compound Name8-(benzenesulfonyl)-6-chloro-1-methyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridine;8-(benzenesulfonyl)-6-chloro-3-methyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridine;dihydrochloride
PubChem CID159087085
Molecular FormulaC36H34Cl4N2O6S2
Molecular Weight796.62 g/mol
Exact Mass794.06
IUPAC Name8-(benzenesulfonyl)-6-chloro-1-methyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridine;8-(benzenesulfonyl)-6-chloro-3-methyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridine;dihydrochloride
SMILESCC1Cc2oc3c(Cl)cc(S(=O)(=O)c4ccccc4)cc3c2CN1.CC1NCCc2oc3c(Cl)cc(S(=O)(=O)c4ccccc4)cc3c21.Cl.Cl
InChIInChI=1S/2C18H16ClNO3S.2ClH/c1-11-7-17-15(10-20-11)14-8-13(9-16(19)18(14)23-17)24(21,22)12-5-3-2-4-6-12;1-11-17-14-9-13(24(21,22)12-5-3-2-4-6-12)10-15(19)18(14)23-16(17)7-8-20-11;;/h2-6,8-9,11,20H,7,10H2,1H3;2-6,9-11,20H,7-8H2,1H3;2*1H
InChIKeyMCXVVTHXURJSPA-UHFFFAOYSA-N
XLogP8.92
TPSA118.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.62
LogP ≤ 58.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-(benzenesulfonyl)-6-chloro-1-methyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridine;8-(benzenesulfonyl)-6-chloro-3-methyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridine;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(benzenesulfonyl)-6-chloro-1-methyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridine;8-(benzenesulfonyl)-6-chloro-3-methyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridine;dihydrochloride?
The IUPAC name of 8-(benzenesulfonyl)-6-chloro-1-methyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridine;8-(benzenesulfonyl)-6-chloro-3-methyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridine;dihydrochloride (CID 159087085) is 8-(benzenesulfonyl)-6-chloro-1-methyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridine;8-(benzenesulfonyl)-6-chloro-3-methyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridine;dihydrochloride.
What is the SMILES notation for 8-(benzenesulfonyl)-6-chloro-1-methyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridine;8-(benzenesulfonyl)-6-chloro-3-methyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridine;dihydrochloride?
The canonical SMILES for 8-(benzenesulfonyl)-6-chloro-1-methyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridine;8-(benzenesulfonyl)-6-chloro-3-methyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridine;dihydrochloride is CC1Cc2oc3c(Cl)cc(S(=O)(=O)c4ccccc4)cc3c2CN1.CC1NCCc2oc3c(Cl)cc(S(=O)(=O)c4ccccc4)cc3c21.Cl.Cl.
What is the InChIKey of 8-(benzenesulfonyl)-6-chloro-1-methyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridine;8-(benzenesulfonyl)-6-chloro-3-methyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridine;dihydrochloride?
The InChIKey is MCXVVTHXURJSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H16ClNO3S.2ClH/c1-11-7-17-15(10-20-11)14-8-13(9-16(19)18(14)23-17)24(21,22)12-5-3-2-4-6-12;1-11-17-14-9-13(24(21,22)12-5-3-2-4-6-12)10-15(19)18(14)23-16(17)7-8-20-11;;/h2-6,8-9,11,20H,7,10H2,1H3;2-6,9-11,20H,7-8H2,1H3;2*1H.
What are the key properties of 8-(benzenesulfonyl)-6-chloro-1-methyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridine;8-(benzenesulfonyl)-6-chloro-3-methyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridine;dihydrochloride?
8-(benzenesulfonyl)-6-chloro-1-methyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridine;8-(benzenesulfonyl)-6-chloro-3-methyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridine;dihydrochloride has a molecular weight of 796.62 g/mol, XLogP of 8.92, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzenesulfonyl)-6-chloro-1-methyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridine;8-(benzenesulfonyl)-6-chloro-3-methyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridine;dihydrochloride is sourced from PubChem (CID 159087085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).