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

C17H18ClNO3S — CID 57398612

IUPAC(4aS,9aR)-7-(benzenesulfonyl)-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride
SMILESCl.O=S(=O)(c1ccccc1)c1ccc2c(c1)O[C@H]1CNCC[C@@H]21
InChIInChI=1S/C17H17NO3S.ClH/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;1H/t15-,17-;/m0./s1
InChIKeyMVTFOGZEVYXCCB-NBLXOJGSSA-N
MW351.86 g/mol
LogP2.78
Rot. Bonds2

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

(4aS,9aR)-7-(benzenesulfonyl)-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride (PubChem CID 57398612) has the molecular formula C17H18ClNO3S and a molecular weight of 351.86 g/mol. Its IUPAC name is (4aS,9aR)-7-(benzenesulfonyl)-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride.

Molecular Properties

Compound Name(4aS,9aR)-7-(benzenesulfonyl)-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride
PubChem CID57398612
Molecular FormulaC17H18ClNO3S
Molecular Weight351.86 g/mol
Exact Mass351.07
IUPAC Name(4aS,9aR)-7-(benzenesulfonyl)-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride
SMILESCl.O=S(=O)(c1ccccc1)c1ccc2c(c1)O[C@H]1CNCC[C@@H]21
InChIInChI=1S/C17H17NO3S.ClH/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;1H/t15-,17-;/m0./s1
InChIKeyMVTFOGZEVYXCCB-NBLXOJGSSA-N
XLogP2.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-(2-chlorophenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine
CID 76523694
7-(3,5-difluorophenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine
CID 76535876
4-[5-(benzenesulfonyl)-2,3-dihydro-1H-inden-1-yl]azepane
CID 143209774
1-[5-(benzenesulfonyl)-2-pyrrolidin-3-ylphenoxy]propan-2-one
CID 66876829
6-(benzenesulfonyl)-4-(3-fluoropiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine
CID 137484890
1-[7-(benzenesulfonyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazine
CID 11632445
7-(3,5-difluorophenyl)sulfonylspiro[3,4,4a,9a-tetrahydro-2H-[1]benzofuro[2,3-c]pyridine-1,4'-oxane];hydrochloride
CID 67325355
1-[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-4-yl]-N-methylmethanamine
CID 11544229
5-(3-fluorophenyl)sulfonyl-2-pyrrolidin-3-ylphenol
CID 24984171
3-[3-(benzenesulfonyl)-2-fluorophenyl]pyrrolidine
CID 66876690
(1R)-6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-ol
CID 59850114
(5aR,10bR)-9-(3-methylphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aR,10bR)-9-(4-methylphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole
CID 158178543

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;hydrochloride?
The IUPAC name of (4aS,9aR)-7-(benzenesulfonyl)-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride (CID 57398612) is (4aS,9aR)-7-(benzenesulfonyl)-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride.
What is the SMILES notation for (4aS,9aR)-7-(benzenesulfonyl)-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride?
The canonical SMILES for (4aS,9aR)-7-(benzenesulfonyl)-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride is Cl.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;hydrochloride?
The InChIKey is MVTFOGZEVYXCCB-NBLXOJGSSA-N. The full InChI is InChI=1S/C17H17NO3S.ClH/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;1H/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;hydrochloride?
(4aS,9aR)-7-(benzenesulfonyl)-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride has a molecular weight of 351.86 g/mol, XLogP of 2.78, 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;hydrochloride is sourced from PubChem (CID 57398612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).