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

C17H26N2O3S — CID 97459923

IUPAC1-[(3S,3aR,7aR)-5-(4-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine
SMILESCc1ccc(S(=O)(=O)N2CC[C@H]3CO[C@H](CN(C)C)[C@H]3C2)cc1
InChIInChI=1S/C17H26N2O3S/c1-13-4-6-15(7-5-13)23(20,21)19-9-8-14-12-22-17(11-18(2)3)16(14)10-19/h4-7,14,16-17H,8-12H2,1-3H3/t14-,16-,17+/m0/s1
InChIKeyOFMHFUUXGVEGPB-BHYGNILZSA-N
MW338.47 g/mol
LogP1.58
Rot. Bonds4

About 1-[(3S,3aR,7aR)-5-(4-methylphenyl)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-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine (PubChem CID 97459923) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is 1-[(3S,3aR,7aR)-5-(4-methylphenyl)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-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine
PubChem CID97459923
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name1-[(3S,3aR,7aR)-5-(4-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine
SMILESCc1ccc(S(=O)(=O)N2CC[C@H]3CO[C@H](CN(C)C)[C@H]3C2)cc1
InChIInChI=1S/C17H26N2O3S/c1-13-4-6-15(7-5-13)23(20,21)19-9-8-14-12-22-17(11-18(2)3)16(14)10-19/h4-7,14,16-17H,8-12H2,1-3H3/t14-,16-,17+/m0/s1
InChIKeyOFMHFUUXGVEGPB-BHYGNILZSA-N
XLogP1.58
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aR,7aR)-5-(4-methylphenyl)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-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine (CID 97459923) is 1-[(3S,3aR,7aR)-5-(4-methylphenyl)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-methylphenyl)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-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine is Cc1ccc(S(=O)(=O)N2CC[C@H]3CO[C@H](CN(C)C)[C@H]3C2)cc1.
What is the InChIKey of 1-[(3S,3aR,7aR)-5-(4-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine?
The InChIKey is OFMHFUUXGVEGPB-BHYGNILZSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-13-4-6-15(7-5-13)23(20,21)19-9-8-14-12-22-17(11-18(2)3)16(14)10-19/h4-7,14,16-17H,8-12H2,1-3H3/t14-,16-,17+/m0/s1.
What are the key properties of 1-[(3S,3aR,7aR)-5-(4-methylphenyl)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-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine has a molecular weight of 338.47 g/mol, XLogP of 1.58, 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-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 97459923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).