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

C16H24N2O3S — CID 97459918

IUPAC1-[(3S,3aR,7aR)-5-(benzenesulfonyl)-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)c3ccccc3)C[C@@H]21
InChIInChI=1S/C16H24N2O3S/c1-17(2)11-16-15-10-18(9-8-13(15)12-21-16)22(19,20)14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3/t13-,15-,16+/m0/s1
InChIKeyTWIPIWRNTRTTAR-CWRNSKLLSA-N
MW324.45 g/mol
LogP1.27
Rot. Bonds4

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

1-[(3S,3aR,7aR)-5-(benzenesulfonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine (PubChem CID 97459918) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is 1-[(3S,3aR,7aR)-5-(benzenesulfonyl)-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-(benzenesulfonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine
PubChem CID97459918
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name1-[(3S,3aR,7aR)-5-(benzenesulfonyl)-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)c3ccccc3)C[C@@H]21
InChIInChI=1S/C16H24N2O3S/c1-17(2)11-16-15-10-18(9-8-13(15)12-21-16)22(19,20)14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3/t13-,15-,16+/m0/s1
InChIKeyTWIPIWRNTRTTAR-CWRNSKLLSA-N
XLogP1.27
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aR,7aR)-5-(benzenesulfonyl)-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-(benzenesulfonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine (CID 97459918) is 1-[(3S,3aR,7aR)-5-(benzenesulfonyl)-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-(benzenesulfonyl)-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-(benzenesulfonyl)-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)c3ccccc3)C[C@@H]21.
What is the InChIKey of 1-[(3S,3aR,7aR)-5-(benzenesulfonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine?
The InChIKey is TWIPIWRNTRTTAR-CWRNSKLLSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-17(2)11-16-15-10-18(9-8-13(15)12-21-16)22(19,20)14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3/t13-,15-,16+/m0/s1.
What are the key properties of 1-[(3S,3aR,7aR)-5-(benzenesulfonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine?
1-[(3S,3aR,7aR)-5-(benzenesulfonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine has a molecular weight of 324.45 g/mol, XLogP of 1.27, 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-(benzenesulfonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 97459918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).