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

C21H26ClNO5S — CID 57396812

IUPAC(4aS,9aR)-7-(3-methoxy-5-propan-2-yloxyphenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride
SMILESCOc1cc(OC(C)C)cc(S(=O)(=O)c2ccc3c(c2)O[C@H]2CNCC[C@@H]32)c1.Cl
InChIInChI=1S/C21H25NO5S.ClH/c1-13(2)26-15-8-14(25-3)9-17(10-15)28(23,24)16-4-5-18-19-6-7-22-12-21(19)27-20(18)11-16;/h4-5,8-11,13,19,21-22H,6-7,12H2,1-3H3;1H/t19-,21-;/m0./s1
InChIKeyIKXSPLZKOZXPFB-RQBPZYBGSA-N
MW439.96 g/mol
LogP3.57
Rot. Bonds5

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

(4aS,9aR)-7-(3-methoxy-5-propan-2-yloxyphenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride (PubChem CID 57396812) has the molecular formula C21H26ClNO5S and a molecular weight of 439.96 g/mol. Its IUPAC name is (4aS,9aR)-7-(3-methoxy-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-methoxy-5-propan-2-yloxyphenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride
PubChem CID57396812
Molecular FormulaC21H26ClNO5S
Molecular Weight439.96 g/mol
Exact Mass439.12
IUPAC Name(4aS,9aR)-7-(3-methoxy-5-propan-2-yloxyphenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride
SMILESCOc1cc(OC(C)C)cc(S(=O)(=O)c2ccc3c(c2)O[C@H]2CNCC[C@@H]32)c1.Cl
InChIInChI=1S/C21H25NO5S.ClH/c1-13(2)26-15-8-14(25-3)9-17(10-15)28(23,24)16-4-5-18-19-6-7-22-12-21(19)27-20(18)11-16;/h4-5,8-11,13,19,21-22H,6-7,12H2,1-3H3;1H/t19-,21-;/m0./s1
InChIKeyIKXSPLZKOZXPFB-RQBPZYBGSA-N
XLogP3.57
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.96
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aS,9aR)-7-(3-methoxy-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-methoxy-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-methoxy-5-propan-2-yloxyphenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride (CID 57396812) is (4aS,9aR)-7-(3-methoxy-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-methoxy-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-methoxy-5-propan-2-yloxyphenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride is COc1cc(OC(C)C)cc(S(=O)(=O)c2ccc3c(c2)O[C@H]2CNCC[C@@H]32)c1.Cl.
What is the InChIKey of (4aS,9aR)-7-(3-methoxy-5-propan-2-yloxyphenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride?
The InChIKey is IKXSPLZKOZXPFB-RQBPZYBGSA-N. The full InChI is InChI=1S/C21H25NO5S.ClH/c1-13(2)26-15-8-14(25-3)9-17(10-15)28(23,24)16-4-5-18-19-6-7-22-12-21(19)27-20(18)11-16;/h4-5,8-11,13,19,21-22H,6-7,12H2,1-3H3;1H/t19-,21-;/m0./s1.
What are the key properties of (4aS,9aR)-7-(3-methoxy-5-propan-2-yloxyphenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride?
(4aS,9aR)-7-(3-methoxy-5-propan-2-yloxyphenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride has a molecular weight of 439.96 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aR)-7-(3-methoxy-5-propan-2-yloxyphenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride is sourced from PubChem (CID 57396812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).