1-[(3S,3aR,7aR)-5-(4-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine

C16H23FN2O3S — CID 97459920

IUPAC1-[(3S,3aR,7aR)-5-(4-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine
SMILESCN(C)C[C@H]1OC[C@@H]2CCN(S(=O)(=O)c3ccc(F)cc3)C[C@@H]21
InChIInChI=1S/C16H23FN2O3S/c1-18(2)10-16-15-9-19(8-7-12(15)11-22-16)23(20,21)14-5-3-13(17)4-6-14/h3-6,12,15-16H,7-11H2,1-2H3/t12-,15-,16+/m0/s1
InChIKeyZHXQJWPHEDYUIL-VBNZEHGJSA-N
MW342.44 g/mol
LogP1.41
Rot. Bonds4

About 1-[(3S,3aR,7aR)-5-(4-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine

1-[(3S,3aR,7aR)-5-(4-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine (PubChem CID 97459920) has the molecular formula C16H23FN2O3S and a molecular weight of 342.44 g/mol. Its IUPAC name is 1-[(3S,3aR,7aR)-5-(4-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[(3S,3aR,7aR)-5-(4-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine
PubChem CID97459920
Molecular FormulaC16H23FN2O3S
Molecular Weight342.44 g/mol
Exact Mass342.14
IUPAC Name1-[(3S,3aR,7aR)-5-(4-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine
SMILESCN(C)C[C@H]1OC[C@@H]2CCN(S(=O)(=O)c3ccc(F)cc3)C[C@@H]21
InChIInChI=1S/C16H23FN2O3S/c1-18(2)10-16-15-9-19(8-7-12(15)11-22-16)23(20,21)14-5-3-13(17)4-6-14/h3-6,12,15-16H,7-11H2,1-2H3/t12-,15-,16+/m0/s1
InChIKeyZHXQJWPHEDYUIL-VBNZEHGJSA-N
XLogP1.41
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aR,7aR)-5-(4-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[(3S,3aR,7aR)-5-(4-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine (CID 97459920) is 1-[(3S,3aR,7aR)-5-(4-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[(3S,3aR,7aR)-5-(4-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[(3S,3aR,7aR)-5-(4-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine is CN(C)C[C@H]1OC[C@@H]2CCN(S(=O)(=O)c3ccc(F)cc3)C[C@@H]21.
What is the InChIKey of 1-[(3S,3aR,7aR)-5-(4-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine?
The InChIKey is ZHXQJWPHEDYUIL-VBNZEHGJSA-N. The full InChI is InChI=1S/C16H23FN2O3S/c1-18(2)10-16-15-9-19(8-7-12(15)11-22-16)23(20,21)14-5-3-13(17)4-6-14/h3-6,12,15-16H,7-11H2,1-2H3/t12-,15-,16+/m0/s1.
What are the key properties of 1-[(3S,3aR,7aR)-5-(4-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine?
1-[(3S,3aR,7aR)-5-(4-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine has a molecular weight of 342.44 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aR,7aR)-5-(4-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 97459920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).