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

C16H23FN2O3S — CID 97459979

IUPACN-[[(3S,3aR,7aR)-5-[(3-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(Cc3cccc(F)c3)C[C@@H]21
InChIInChI=1S/C16H23FN2O3S/c1-23(20,21)18-8-16-15-10-19(6-5-13(15)11-22-16)9-12-3-2-4-14(17)7-12/h2-4,7,13,15-16,18H,5-6,8-11H2,1H3/t13-,15-,16+/m0/s1
InChIKeyNMPPQATYCXESIX-CWRNSKLLSA-N
MW342.44 g/mol
LogP1.21
Rot. Bonds5

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

N-[[(3S,3aR,7aR)-5-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide (PubChem CID 97459979) has the molecular formula C16H23FN2O3S and a molecular weight of 342.44 g/mol. Its IUPAC name is N-[[(3S,3aR,7aR)-5-[(3-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-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide
PubChem CID97459979
Molecular FormulaC16H23FN2O3S
Molecular Weight342.44 g/mol
Exact Mass342.14
IUPAC NameN-[[(3S,3aR,7aR)-5-[(3-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(Cc3cccc(F)c3)C[C@@H]21
InChIInChI=1S/C16H23FN2O3S/c1-23(20,21)18-8-16-15-10-19(6-5-13(15)11-22-16)9-12-3-2-4-14(17)7-12/h2-4,7,13,15-16,18H,5-6,8-11H2,1H3/t13-,15-,16+/m0/s1
InChIKeyNMPPQATYCXESIX-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-[(3-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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Related Compounds

N-{2-[4-(2-fluorobenzyl)morpholin-2-yl]ethyl}methanesulfonamide
CID 56756954
3-[[(1R,3aR,7aR)-5-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1,1-dimethylurea
CID 97459794
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
N-[[(3S,3aR,7aR)-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide
CID 97459980
N-[[(1S,3aR,7aR)-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide
CID 97461785
(5aR,9aS)-8-[(4-fluorophenyl)methyl]-4-methylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
CID 97511561
N-[[(1R,3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide
CID 98777310
N-[[(3S,3aR,7aR)-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 127022434
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;2,2,2-trifluoroacetic acid
CID 127022605
N-[[(1S,3aR,7aR)-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 127022796
N-[[(1R,3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 127022962
{5-[(4-Fluorophenyl)methyl]-2-methanesulfonyl-octahydro-1H-pyrrolo[3,4-C]pyridin-3A-YL}methanol
CID 132428163

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,3aR,7aR)-5-[(3-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-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide (CID 97459979) is N-[[(3S,3aR,7aR)-5-[(3-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-[(3-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-[(3-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(Cc3cccc(F)c3)C[C@@H]21.
What is the InChIKey of N-[[(3S,3aR,7aR)-5-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide?
The InChIKey is NMPPQATYCXESIX-CWRNSKLLSA-N. The full InChI is InChI=1S/C16H23FN2O3S/c1-23(20,21)18-8-16-15-10-19(6-5-13(15)11-22-16)9-12-3-2-4-14(17)7-12/h2-4,7,13,15-16,18H,5-6,8-11H2,1H3/t13-,15-,16+/m0/s1.
What are the key properties of N-[[(3S,3aR,7aR)-5-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide?
N-[[(3S,3aR,7aR)-5-[(3-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-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 97459979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).