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

C17H17ClFNO3S — CID 57396847

IUPAC(4aS,9aR)-7-(2-fluorophenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride
SMILESCl.O=S(=O)(c1ccc2c(c1)O[C@H]1CNCC[C@@H]21)c1ccccc1F
InChIInChI=1S/C17H16FNO3S.ClH/c18-14-3-1-2-4-17(14)23(20,21)11-5-6-12-13-7-8-19-10-16(13)22-15(12)9-11;/h1-6,9,13,16,19H,7-8,10H2;1H/t13-,16-;/m0./s1
InChIKeySMMZIHXPNWERBO-LINSIKMZSA-N
MW369.85 g/mol
LogP2.92
Rot. Bonds2

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

(4aS,9aR)-7-(2-fluorophenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride (PubChem CID 57396847) has the molecular formula C17H17ClFNO3S and a molecular weight of 369.85 g/mol. Its IUPAC name is (4aS,9aR)-7-(2-fluorophenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride.

Molecular Properties

Compound Name(4aS,9aR)-7-(2-fluorophenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride
PubChem CID57396847
Molecular FormulaC17H17ClFNO3S
Molecular Weight369.85 g/mol
Exact Mass369.06
IUPAC Name(4aS,9aR)-7-(2-fluorophenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride
SMILESCl.O=S(=O)(c1ccc2c(c1)O[C@H]1CNCC[C@@H]21)c1ccccc1F
InChIInChI=1S/C17H16FNO3S.ClH/c18-14-3-1-2-4-17(14)23(20,21)11-5-6-12-13-7-8-19-10-16(13)22-15(12)9-11;/h1-6,9,13,16,19H,7-8,10H2;1H/t13-,16-;/m0./s1
InChIKeySMMZIHXPNWERBO-LINSIKMZSA-N
XLogP2.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aS,9aR)-7-(2-fluorophenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride?
The IUPAC name of (4aS,9aR)-7-(2-fluorophenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride (CID 57396847) is (4aS,9aR)-7-(2-fluorophenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride.
What is the SMILES notation for (4aS,9aR)-7-(2-fluorophenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride?
The canonical SMILES for (4aS,9aR)-7-(2-fluorophenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride is Cl.O=S(=O)(c1ccc2c(c1)O[C@H]1CNCC[C@@H]21)c1ccccc1F.
What is the InChIKey of (4aS,9aR)-7-(2-fluorophenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride?
The InChIKey is SMMZIHXPNWERBO-LINSIKMZSA-N. The full InChI is InChI=1S/C17H16FNO3S.ClH/c18-14-3-1-2-4-17(14)23(20,21)11-5-6-12-13-7-8-19-10-16(13)22-15(12)9-11;/h1-6,9,13,16,19H,7-8,10H2;1H/t13-,16-;/m0./s1.
What are the key properties of (4aS,9aR)-7-(2-fluorophenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride?
(4aS,9aR)-7-(2-fluorophenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride has a molecular weight of 369.85 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aR)-7-(2-fluorophenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride is sourced from PubChem (CID 57396847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).