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

C36H34Cl4N2O6S2 — CID 159203594

IUPACbis(8-(benzenesulfonyl)-6-chloro-1-methyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridine);dihydrochloride
SMILESCC1NCCc2oc3c(Cl)cc(S(=O)(=O)c4ccccc4)cc3c21.CC1NCCc2oc3c(Cl)cc(S(=O)(=O)c4ccccc4)cc3c21.Cl.Cl
InChIInChI=1S/2C18H16ClNO3S.2ClH/c2*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*2-6,9-11,20H,7-8H2,1H3;2*1H
InChIKeyHOCJQEJNHOSODF-UHFFFAOYSA-N
MW796.62 g/mol
LogP9.10
Rot. Bonds4

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

bis(8-(benzenesulfonyl)-6-chloro-1-methyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridine);dihydrochloride (PubChem CID 159203594) has the molecular formula C36H34Cl4N2O6S2 and a molecular weight of 796.62 g/mol. Its IUPAC name is bis(8-(benzenesulfonyl)-6-chloro-1-methyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridine);dihydrochloride.

Molecular Properties

Compound Namebis(8-(benzenesulfonyl)-6-chloro-1-methyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridine);dihydrochloride
PubChem CID159203594
Molecular FormulaC36H34Cl4N2O6S2
Molecular Weight796.62 g/mol
Exact Mass794.06
IUPAC Namebis(8-(benzenesulfonyl)-6-chloro-1-methyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridine);dihydrochloride
SMILESCC1NCCc2oc3c(Cl)cc(S(=O)(=O)c4ccccc4)cc3c21.CC1NCCc2oc3c(Cl)cc(S(=O)(=O)c4ccccc4)cc3c21.Cl.Cl
InChIInChI=1S/2C18H16ClNO3S.2ClH/c2*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*2-6,9-11,20H,7-8H2,1H3;2*1H
InChIKeyHOCJQEJNHOSODF-UHFFFAOYSA-N
XLogP9.10
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 ≤ 59.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of bis(8-(benzenesulfonyl)-6-chloro-1-methyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridine);dihydrochloride?
The IUPAC name of bis(8-(benzenesulfonyl)-6-chloro-1-methyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridine);dihydrochloride (CID 159203594) is bis(8-(benzenesulfonyl)-6-chloro-1-methyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridine);dihydrochloride.
What is the SMILES notation for bis(8-(benzenesulfonyl)-6-chloro-1-methyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridine);dihydrochloride?
The canonical SMILES for bis(8-(benzenesulfonyl)-6-chloro-1-methyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridine);dihydrochloride is CC1NCCc2oc3c(Cl)cc(S(=O)(=O)c4ccccc4)cc3c21.CC1NCCc2oc3c(Cl)cc(S(=O)(=O)c4ccccc4)cc3c21.Cl.Cl.
What is the InChIKey of bis(8-(benzenesulfonyl)-6-chloro-1-methyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridine);dihydrochloride?
The InChIKey is HOCJQEJNHOSODF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H16ClNO3S.2ClH/c2*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*2-6,9-11,20H,7-8H2,1H3;2*1H.
What are the key properties of bis(8-(benzenesulfonyl)-6-chloro-1-methyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridine);dihydrochloride?
bis(8-(benzenesulfonyl)-6-chloro-1-methyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridine);dihydrochloride has a molecular weight of 796.62 g/mol, XLogP of 9.10, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(8-(benzenesulfonyl)-6-chloro-1-methyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridine);dihydrochloride is sourced from PubChem (CID 159203594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).