(4aS,9aR)-7-(2-phenylphenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride

C23H22ClNO3S — CID 57396849

IUPAC(4aS,9aR)-7-(2-phenylphenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride
SMILESCl.O=S(=O)(c1ccc2c(c1)O[C@H]1CNCC[C@@H]21)c1ccccc1-c1ccccc1
InChIInChI=1S/C23H21NO3S.ClH/c25-28(26,23-9-5-4-8-18(23)16-6-2-1-3-7-16)17-10-11-19-20-12-13-24-15-22(20)27-21(19)14-17;/h1-11,14,20,22,24H,12-13,15H2;1H/t20-,22-;/m0./s1
InChIKeyHWQBSWZAQAPPQK-DTRWSJPISA-N
MW427.95 g/mol
LogP4.45
Rot. Bonds3

About (4aS,9aR)-7-(2-phenylphenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride

(4aS,9aR)-7-(2-phenylphenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride (PubChem CID 57396849) has the molecular formula C23H22ClNO3S and a molecular weight of 427.95 g/mol. Its IUPAC name is (4aS,9aR)-7-(2-phenylphenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride.

Molecular Properties

Compound Name(4aS,9aR)-7-(2-phenylphenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride
PubChem CID57396849
Molecular FormulaC23H22ClNO3S
Molecular Weight427.95 g/mol
Exact Mass427.10
IUPAC Name(4aS,9aR)-7-(2-phenylphenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride
SMILESCl.O=S(=O)(c1ccc2c(c1)O[C@H]1CNCC[C@@H]21)c1ccccc1-c1ccccc1
InChIInChI=1S/C23H21NO3S.ClH/c25-28(26,23-9-5-4-8-18(23)16-6-2-1-3-7-16)17-10-11-19-20-12-13-24-15-22(20)27-21(19)14-17;/h1-11,14,20,22,24H,12-13,15H2;1H/t20-,22-;/m0./s1
InChIKeyHWQBSWZAQAPPQK-DTRWSJPISA-N
XLogP4.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.95
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(R)-3-(5,5-Dioxo-5H-5lambda6-dibenzothiophen-3-yloxy)-1-aza-bicyclo[2.2.2]octane
CID 57396322
(S)-3-(5,5-Dioxo-5H-5lambda6-dibenzothiophen-3-yloxy)-1-aza-bicyclo[2.2.2]octane
CID 57399776
(4aS,9aR)-7-(3-chloro-5-fluorophenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride
CID 57391566
(4aS,9aR)-7-(2-fluoro-3-propan-2-yloxyphenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride
CID 57391568
(4aS,9aR)-7-(3-fluorophenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride
CID 57391617
(4aS,9aR)-7-[3-(2-methoxyethoxy)phenyl]sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride
CID 57391619
(4aS,9aR)-7-(3-fluoro-5-propan-2-yloxyphenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride
CID 57391668
(4aS,9aR)-7-(3-chlorophenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride
CID 57393362
(4aS,9aR)-7-(3,5-difluorophenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride
CID 57393364
(4aS,9aR)-7-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride
CID 57395081
(4aS,9aR)-7-(3-methoxy-5-propan-2-yloxyphenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride
CID 57396812
(4aS,9aR)-7-(2-fluorophenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride
CID 57396847

Frequently Asked Questions

What is the IUPAC name of (4aS,9aR)-7-(2-phenylphenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride?
The IUPAC name of (4aS,9aR)-7-(2-phenylphenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride (CID 57396849) is (4aS,9aR)-7-(2-phenylphenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride.
What is the SMILES notation for (4aS,9aR)-7-(2-phenylphenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride?
The canonical SMILES for (4aS,9aR)-7-(2-phenylphenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride is Cl.O=S(=O)(c1ccc2c(c1)O[C@H]1CNCC[C@@H]21)c1ccccc1-c1ccccc1.
What is the InChIKey of (4aS,9aR)-7-(2-phenylphenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride?
The InChIKey is HWQBSWZAQAPPQK-DTRWSJPISA-N. The full InChI is InChI=1S/C23H21NO3S.ClH/c25-28(26,23-9-5-4-8-18(23)16-6-2-1-3-7-16)17-10-11-19-20-12-13-24-15-22(20)27-21(19)14-17;/h1-11,14,20,22,24H,12-13,15H2;1H/t20-,22-;/m0./s1.
What are the key properties of (4aS,9aR)-7-(2-phenylphenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride?
(4aS,9aR)-7-(2-phenylphenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride has a molecular weight of 427.95 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aR)-7-(2-phenylphenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride is sourced from PubChem (CID 57396849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).