(4aS,9aR)-7-(3-chloro-5-fluorophenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride

C17H16Cl2FNO3S — CID 57391566

IUPAC(4aS,9aR)-7-(3-chloro-5-fluorophenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride
SMILESCl.O=S(=O)(c1cc(F)cc(Cl)c1)c1ccc2c(c1)O[C@H]1CNCC[C@@H]21
InChIInChI=1S/C17H15ClFNO3S.ClH/c18-10-5-11(19)7-13(6-10)24(21,22)12-1-2-14-15-3-4-20-9-17(15)23-16(14)8-12;/h1-2,5-8,15,17,20H,3-4,9H2;1H/t15-,17-;/m0./s1
InChIKeyNCJBYKFTXJNIDL-NBLXOJGSSA-N
MW404.29 g/mol
LogP3.57
Rot. Bonds2

About (4aS,9aR)-7-(3-chloro-5-fluorophenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride

(4aS,9aR)-7-(3-chloro-5-fluorophenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride (PubChem CID 57391566) has the molecular formula C17H16Cl2FNO3S and a molecular weight of 404.29 g/mol. Its IUPAC name is (4aS,9aR)-7-(3-chloro-5-fluorophenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride.

Molecular Properties

Compound Name(4aS,9aR)-7-(3-chloro-5-fluorophenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride
PubChem CID57391566
Molecular FormulaC17H16Cl2FNO3S
Molecular Weight404.29 g/mol
Exact Mass403.02
IUPAC Name(4aS,9aR)-7-(3-chloro-5-fluorophenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride
SMILESCl.O=S(=O)(c1cc(F)cc(Cl)c1)c1ccc2c(c1)O[C@H]1CNCC[C@@H]21
InChIInChI=1S/C17H15ClFNO3S.ClH/c18-10-5-11(19)7-13(6-10)24(21,22)12-1-2-14-15-3-4-20-9-17(15)23-16(14)8-12;/h1-2,5-8,15,17,20H,3-4,9H2;1H/t15-,17-;/m0./s1
InChIKeyNCJBYKFTXJNIDL-NBLXOJGSSA-N
XLogP3.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.29
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,9aR)-7-(3-chloro-5-fluorophenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride with MolForge

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Related Compounds

(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
(4aS,9aR)-7-(2-phenylphenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride
CID 57396849
(4aS,9aR)-7-(benzenesulfonyl)-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride
CID 57398612
(4aS,9aR)-7-(3-propan-2-yloxyphenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride
CID 57398614

Frequently Asked Questions

What is the IUPAC name of (4aS,9aR)-7-(3-chloro-5-fluorophenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride?
The IUPAC name of (4aS,9aR)-7-(3-chloro-5-fluorophenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride (CID 57391566) is (4aS,9aR)-7-(3-chloro-5-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-(3-chloro-5-fluorophenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride?
The canonical SMILES for (4aS,9aR)-7-(3-chloro-5-fluorophenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride is Cl.O=S(=O)(c1cc(F)cc(Cl)c1)c1ccc2c(c1)O[C@H]1CNCC[C@@H]21.
What is the InChIKey of (4aS,9aR)-7-(3-chloro-5-fluorophenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride?
The InChIKey is NCJBYKFTXJNIDL-NBLXOJGSSA-N. The full InChI is InChI=1S/C17H15ClFNO3S.ClH/c18-10-5-11(19)7-13(6-10)24(21,22)12-1-2-14-15-3-4-20-9-17(15)23-16(14)8-12;/h1-2,5-8,15,17,20H,3-4,9H2;1H/t15-,17-;/m0./s1.
What are the key properties of (4aS,9aR)-7-(3-chloro-5-fluorophenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride?
(4aS,9aR)-7-(3-chloro-5-fluorophenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride has a molecular weight of 404.29 g/mol, XLogP of 3.57, 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-chloro-5-fluorophenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride is sourced from PubChem (CID 57391566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).