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

C18H17ClF3NO3S — CID 57395081

IUPAC(4aS,9aR)-7-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride
SMILESCl.O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc2c(c1)O[C@H]1CNCC[C@@H]21
InChIInChI=1S/C18H16F3NO3S.ClH/c19-18(20,21)11-2-1-3-12(8-11)26(23,24)13-4-5-14-15-6-7-22-10-17(15)25-16(14)9-13;/h1-5,8-9,15,17,22H,6-7,10H2;1H/t15-,17-;/m0./s1
InChIKeyUQZMZUNENUBZET-NBLXOJGSSA-N
MW419.85 g/mol
LogP3.80
Rot. Bonds2

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

(4aS,9aR)-7-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride (PubChem CID 57395081) has the molecular formula C18H17ClF3NO3S and a molecular weight of 419.85 g/mol. Its IUPAC name is (4aS,9aR)-7-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride.

Molecular Properties

Compound Name(4aS,9aR)-7-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride
PubChem CID57395081
Molecular FormulaC18H17ClF3NO3S
Molecular Weight419.85 g/mol
Exact Mass419.06
IUPAC Name(4aS,9aR)-7-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride
SMILESCl.O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc2c(c1)O[C@H]1CNCC[C@@H]21
InChIInChI=1S/C18H16F3NO3S.ClH/c19-18(20,21)11-2-1-3-12(8-11)26(23,24)13-4-5-14-15-6-7-22-10-17(15)25-16(14)9-13;/h1-5,8-9,15,17,22H,6-7,10H2;1H/t15-,17-;/m0./s1
InChIKeyUQZMZUNENUBZET-NBLXOJGSSA-N
XLogP3.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.85
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aS,9aR)-7-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride?
The IUPAC name of (4aS,9aR)-7-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride (CID 57395081) is (4aS,9aR)-7-[3-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride?
The canonical SMILES for (4aS,9aR)-7-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride is Cl.O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc2c(c1)O[C@H]1CNCC[C@@H]21.
What is the InChIKey of (4aS,9aR)-7-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride?
The InChIKey is UQZMZUNENUBZET-NBLXOJGSSA-N. The full InChI is InChI=1S/C18H16F3NO3S.ClH/c19-18(20,21)11-2-1-3-12(8-11)26(23,24)13-4-5-14-15-6-7-22-10-17(15)25-16(14)9-13;/h1-5,8-9,15,17,22H,6-7,10H2;1H/t15-,17-;/m0./s1.
What are the key properties of (4aS,9aR)-7-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride?
(4aS,9aR)-7-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride has a molecular weight of 419.85 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aR)-7-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride is sourced from PubChem (CID 57395081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).