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

C20H24ClNO4S — CID 57398614

IUPAC(4aS,9aR)-7-(3-propan-2-yloxyphenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride
SMILESCC(C)Oc1cccc(S(=O)(=O)c2ccc3c(c2)O[C@H]2CNCC[C@@H]32)c1.Cl
InChIInChI=1S/C20H23NO4S.ClH/c1-13(2)24-14-4-3-5-15(10-14)26(22,23)16-6-7-17-18-8-9-21-12-20(18)25-19(17)11-16;/h3-7,10-11,13,18,20-21H,8-9,12H2,1-2H3;1H/t18-,20-;/m0./s1
InChIKeyAMVHLZHQGUPEPO-MKSBGGEFSA-N
MW409.94 g/mol
LogP3.57
Rot. Bonds4

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

(4aS,9aR)-7-(3-propan-2-yloxyphenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride (PubChem CID 57398614) has the molecular formula C20H24ClNO4S and a molecular weight of 409.94 g/mol. Its IUPAC name is (4aS,9aR)-7-(3-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-propan-2-yloxyphenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride
PubChem CID57398614
Molecular FormulaC20H24ClNO4S
Molecular Weight409.94 g/mol
Exact Mass409.11
IUPAC Name(4aS,9aR)-7-(3-propan-2-yloxyphenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride
SMILESCC(C)Oc1cccc(S(=O)(=O)c2ccc3c(c2)O[C@H]2CNCC[C@@H]32)c1.Cl
InChIInChI=1S/C20H23NO4S.ClH/c1-13(2)24-14-4-3-5-15(10-14)26(22,23)16-6-7-17-18-8-9-21-12-20(18)25-19(17)11-16;/h3-7,10-11,13,18,20-21H,8-9,12H2,1-2H3;1H/t18-,20-;/m0./s1
InChIKeyAMVHLZHQGUPEPO-MKSBGGEFSA-N
XLogP3.57
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.94
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,9aR)-7-(3-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-propan-2-yloxyphenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride (CID 57398614) is (4aS,9aR)-7-(3-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-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-propan-2-yloxyphenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride is CC(C)Oc1cccc(S(=O)(=O)c2ccc3c(c2)O[C@H]2CNCC[C@@H]32)c1.Cl.
What is the InChIKey of (4aS,9aR)-7-(3-propan-2-yloxyphenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride?
The InChIKey is AMVHLZHQGUPEPO-MKSBGGEFSA-N. The full InChI is InChI=1S/C20H23NO4S.ClH/c1-13(2)24-14-4-3-5-15(10-14)26(22,23)16-6-7-17-18-8-9-21-12-20(18)25-19(17)11-16;/h3-7,10-11,13,18,20-21H,8-9,12H2,1-2H3;1H/t18-,20-;/m0./s1.
What are the key properties of (4aS,9aR)-7-(3-propan-2-yloxyphenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride?
(4aS,9aR)-7-(3-propan-2-yloxyphenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride has a molecular weight of 409.94 g/mol, XLogP of 3.57, 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-propan-2-yloxyphenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride is sourced from PubChem (CID 57398614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).