(4aS,9aR)-7-(3-fluoro-5-propan-2-yloxyphenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride

C20H23ClFNO4S — CID 57391668

IUPAC(4aS,9aR)-7-(3-fluoro-5-propan-2-yloxyphenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride
SMILESCC(C)Oc1cc(F)cc(S(=O)(=O)c2ccc3c(c2)O[C@H]2CNCC[C@@H]32)c1.Cl
InChIInChI=1S/C20H22FNO4S.ClH/c1-12(2)25-14-7-13(21)8-16(9-14)27(23,24)15-3-4-17-18-5-6-22-11-20(18)26-19(17)10-15;/h3-4,7-10,12,18,20,22H,5-6,11H2,1-2H3;1H/t18-,20-;/m0./s1
InChIKeyZNYPAEXHVGVPSK-MKSBGGEFSA-N
MW427.93 g/mol
LogP3.71
Rot. Bonds4

About (4aS,9aR)-7-(3-fluoro-5-propan-2-yloxyphenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride

(4aS,9aR)-7-(3-fluoro-5-propan-2-yloxyphenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride (PubChem CID 57391668) has the molecular formula C20H23ClFNO4S and a molecular weight of 427.93 g/mol. Its IUPAC name is (4aS,9aR)-7-(3-fluoro-5-propan-2-yloxyphenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride.

Molecular Properties

Compound Name(4aS,9aR)-7-(3-fluoro-5-propan-2-yloxyphenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride
PubChem CID57391668
Molecular FormulaC20H23ClFNO4S
Molecular Weight427.93 g/mol
Exact Mass427.10
IUPAC Name(4aS,9aR)-7-(3-fluoro-5-propan-2-yloxyphenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride
SMILESCC(C)Oc1cc(F)cc(S(=O)(=O)c2ccc3c(c2)O[C@H]2CNCC[C@@H]32)c1.Cl
InChIInChI=1S/C20H22FNO4S.ClH/c1-12(2)25-14-7-13(21)8-16(9-14)27(23,24)15-3-4-17-18-5-6-22-11-20(18)26-19(17)10-15;/h3-4,7-10,12,18,20,22H,5-6,11H2,1-2H3;1H/t18-,20-;/m0./s1
InChIKeyZNYPAEXHVGVPSK-MKSBGGEFSA-N
XLogP3.71
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.93
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,9aR)-7-(3-fluoro-5-propan-2-yloxyphenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aS,9aR)-7-(3-fluoro-5-propan-2-yloxyphenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride?
The IUPAC name of (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) is (4aS,9aR)-7-(3-fluoro-5-propan-2-yloxyphenyl)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-fluoro-5-propan-2-yloxyphenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride?
The canonical SMILES for (4aS,9aR)-7-(3-fluoro-5-propan-2-yloxyphenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride is CC(C)Oc1cc(F)cc(S(=O)(=O)c2ccc3c(c2)O[C@H]2CNCC[C@@H]32)c1.Cl.
What is the InChIKey of (4aS,9aR)-7-(3-fluoro-5-propan-2-yloxyphenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride?
The InChIKey is ZNYPAEXHVGVPSK-MKSBGGEFSA-N. The full InChI is InChI=1S/C20H22FNO4S.ClH/c1-12(2)25-14-7-13(21)8-16(9-14)27(23,24)15-3-4-17-18-5-6-22-11-20(18)26-19(17)10-15;/h3-4,7-10,12,18,20,22H,5-6,11H2,1-2H3;1H/t18-,20-;/m0./s1.
What are the key properties of (4aS,9aR)-7-(3-fluoro-5-propan-2-yloxyphenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride?
(4aS,9aR)-7-(3-fluoro-5-propan-2-yloxyphenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride has a molecular weight of 427.93 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aR)-7-(3-fluoro-5-propan-2-yloxyphenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride is sourced from PubChem (CID 57391668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).