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

C16H23FN2O3S — CID 97459967

IUPACN-[[(3S,3aR,7aR)-5-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@H]1OC[C@@H]2CCN(Cc3ccc(F)cc3)C[C@@H]21
InChIInChI=1S/C16H23FN2O3S/c1-23(20,21)18-8-16-15-10-19(7-6-13(15)11-22-16)9-12-2-4-14(17)5-3-12/h2-5,13,15-16,18H,6-11H2,1H3/t13-,15-,16+/m0/s1
InChIKeyOZSFRNWUAOMAQJ-CWRNSKLLSA-N
MW342.44 g/mol
LogP1.21
Rot. Bonds5

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

N-[[(3S,3aR,7aR)-5-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide (PubChem CID 97459967) has the molecular formula C16H23FN2O3S and a molecular weight of 342.44 g/mol. Its IUPAC name is N-[[(3S,3aR,7aR)-5-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(3S,3aR,7aR)-5-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide
PubChem CID97459967
Molecular FormulaC16H23FN2O3S
Molecular Weight342.44 g/mol
Exact Mass342.14
IUPAC NameN-[[(3S,3aR,7aR)-5-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@H]1OC[C@@H]2CCN(Cc3ccc(F)cc3)C[C@@H]21
InChIInChI=1S/C16H23FN2O3S/c1-23(20,21)18-8-16-15-10-19(7-6-13(15)11-22-16)9-12-2-4-14(17)5-3-12/h2-5,13,15-16,18H,6-11H2,1H3/t13-,15-,16+/m0/s1
InChIKeyOZSFRNWUAOMAQJ-CWRNSKLLSA-N
XLogP1.21
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[(3S,3aR,7aR)-5-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,3aR,7aR)-5-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(3S,3aR,7aR)-5-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide (CID 97459967) is N-[[(3S,3aR,7aR)-5-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(3S,3aR,7aR)-5-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(3S,3aR,7aR)-5-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide is CS(=O)(=O)NC[C@H]1OC[C@@H]2CCN(Cc3ccc(F)cc3)C[C@@H]21.
What is the InChIKey of N-[[(3S,3aR,7aR)-5-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide?
The InChIKey is OZSFRNWUAOMAQJ-CWRNSKLLSA-N. The full InChI is InChI=1S/C16H23FN2O3S/c1-23(20,21)18-8-16-15-10-19(7-6-13(15)11-22-16)9-12-2-4-14(17)5-3-12/h2-5,13,15-16,18H,6-11H2,1H3/t13-,15-,16+/m0/s1.
What are the key properties of N-[[(3S,3aR,7aR)-5-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide?
N-[[(3S,3aR,7aR)-5-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide has a molecular weight of 342.44 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,3aR,7aR)-5-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 97459967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).