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

C20H24ClNO5S — CID 57391619

IUPAC(4aS,9aR)-7-[3-(2-methoxyethoxy)phenyl]sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride
SMILESCOCCOc1cccc(S(=O)(=O)c2ccc3c(c2)O[C@H]2CNCC[C@@H]32)c1.Cl
InChIInChI=1S/C20H23NO5S.ClH/c1-24-9-10-25-14-3-2-4-15(11-14)27(22,23)16-5-6-17-18-7-8-21-13-20(18)26-19(17)12-16;/h2-6,11-12,18,20-21H,7-10,13H2,1H3;1H/t18-,20-;/m0./s1
InChIKeyNPRMZYIKYJINKT-MKSBGGEFSA-N
MW425.93 g/mol
LogP2.80
Rot. Bonds6

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

(4aS,9aR)-7-[3-(2-methoxyethoxy)phenyl]sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride (PubChem CID 57391619) has the molecular formula C20H24ClNO5S and a molecular weight of 425.93 g/mol. Its IUPAC name is (4aS,9aR)-7-[3-(2-methoxyethoxy)phenyl]sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride.

Molecular Properties

Compound Name(4aS,9aR)-7-[3-(2-methoxyethoxy)phenyl]sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride
PubChem CID57391619
Molecular FormulaC20H24ClNO5S
Molecular Weight425.93 g/mol
Exact Mass425.11
IUPAC Name(4aS,9aR)-7-[3-(2-methoxyethoxy)phenyl]sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride
SMILESCOCCOc1cccc(S(=O)(=O)c2ccc3c(c2)O[C@H]2CNCC[C@@H]32)c1.Cl
InChIInChI=1S/C20H23NO5S.ClH/c1-24-9-10-25-14-3-2-4-15(11-14)27(22,23)16-5-6-17-18-7-8-21-13-20(18)26-19(17)12-16;/h2-6,11-12,18,20-21H,7-10,13H2,1H3;1H/t18-,20-;/m0./s1
InChIKeyNPRMZYIKYJINKT-MKSBGGEFSA-N
XLogP2.80
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.93
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(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-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
(4aS,9aR)-7-(2-phenylphenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride
CID 57396849
(4aS,9aR)-7-(benzenesulfonyl)-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride
CID 57398612
(4aS,9aR)-7-(3-propan-2-yloxyphenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride
CID 57398614

Frequently Asked Questions

What is the IUPAC name of (4aS,9aR)-7-[3-(2-methoxyethoxy)phenyl]sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride?
The IUPAC name of (4aS,9aR)-7-[3-(2-methoxyethoxy)phenyl]sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride (CID 57391619) is (4aS,9aR)-7-[3-(2-methoxyethoxy)phenyl]sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride.
What is the SMILES notation for (4aS,9aR)-7-[3-(2-methoxyethoxy)phenyl]sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride?
The canonical SMILES for (4aS,9aR)-7-[3-(2-methoxyethoxy)phenyl]sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride is COCCOc1cccc(S(=O)(=O)c2ccc3c(c2)O[C@H]2CNCC[C@@H]32)c1.Cl.
What is the InChIKey of (4aS,9aR)-7-[3-(2-methoxyethoxy)phenyl]sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride?
The InChIKey is NPRMZYIKYJINKT-MKSBGGEFSA-N. The full InChI is InChI=1S/C20H23NO5S.ClH/c1-24-9-10-25-14-3-2-4-15(11-14)27(22,23)16-5-6-17-18-7-8-21-13-20(18)26-19(17)12-16;/h2-6,11-12,18,20-21H,7-10,13H2,1H3;1H/t18-,20-;/m0./s1.
What are the key properties of (4aS,9aR)-7-[3-(2-methoxyethoxy)phenyl]sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride?
(4aS,9aR)-7-[3-(2-methoxyethoxy)phenyl]sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride has a molecular weight of 425.93 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aR)-7-[3-(2-methoxyethoxy)phenyl]sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride is sourced from PubChem (CID 57391619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).