(4aS,9aR)-7-(benzenesulfonyl)-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine

C17H17NO3S — CID 57398613

IUPAC(4aS,9aR)-7-(benzenesulfonyl)-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine
SMILESO=S(=O)(c1ccccc1)c1ccc2c(c1)O[C@H]1CNCC[C@@H]21
InChIInChI=1S/C17H17NO3S/c19-22(20,12-4-2-1-3-5-12)13-6-7-14-15-8-9-18-11-17(15)21-16(14)10-13/h1-7,10,15,17-18H,8-9,11H2/t15-,17-/m0/s1
InChIKeyXQMQGYSMGFFZSH-RDJZCZTQSA-N
MW315.39 g/mol
LogP2.36
Rot. Bonds2

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

(4aS,9aR)-7-(benzenesulfonyl)-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine (PubChem CID 57398613) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is (4aS,9aR)-7-(benzenesulfonyl)-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine.

Molecular Properties

Compound Name(4aS,9aR)-7-(benzenesulfonyl)-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine
PubChem CID57398613
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name(4aS,9aR)-7-(benzenesulfonyl)-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine
SMILESO=S(=O)(c1ccccc1)c1ccc2c(c1)O[C@H]1CNCC[C@@H]21
InChIInChI=1S/C17H17NO3S/c19-22(20,12-4-2-1-3-5-12)13-6-7-14-15-8-9-18-11-17(15)21-16(14)10-13/h1-7,10,15,17-18H,8-9,11H2/t15-,17-/m0/s1
InChIKeyXQMQGYSMGFFZSH-RDJZCZTQSA-N
XLogP2.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,9aR)-7-(benzenesulfonyl)-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine with MolForge

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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-(benzenesulfonyl)-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine?
The IUPAC name of (4aS,9aR)-7-(benzenesulfonyl)-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine (CID 57398613) is (4aS,9aR)-7-(benzenesulfonyl)-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine.
What is the SMILES notation for (4aS,9aR)-7-(benzenesulfonyl)-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine?
The canonical SMILES for (4aS,9aR)-7-(benzenesulfonyl)-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine is O=S(=O)(c1ccccc1)c1ccc2c(c1)O[C@H]1CNCC[C@@H]21.
What is the InChIKey of (4aS,9aR)-7-(benzenesulfonyl)-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine?
The InChIKey is XQMQGYSMGFFZSH-RDJZCZTQSA-N. The full InChI is InChI=1S/C17H17NO3S/c19-22(20,12-4-2-1-3-5-12)13-6-7-14-15-8-9-18-11-17(15)21-16(14)10-13/h1-7,10,15,17-18H,8-9,11H2/t15-,17-/m0/s1.
What are the key properties of (4aS,9aR)-7-(benzenesulfonyl)-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine?
(4aS,9aR)-7-(benzenesulfonyl)-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine has a molecular weight of 315.39 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aR)-7-(benzenesulfonyl)-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine is sourced from PubChem (CID 57398613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).