1-[(1S,5S,6R,7R)-3-(2-methoxy-5-methylphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine

C19H28N2O4S — CID 154823473

IUPAC1-[(1S,5S,6R,7R)-3-(2-methoxy-5-methylphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine
SMILESCOc1ccc(C)cc1S(=O)(=O)N1C[C@@H]2[C@H](CN(C)C)[C@H]3CC[C@]2(C1)O3
InChIInChI=1S/C19H28N2O4S/c1-13-5-6-17(24-4)18(9-13)26(22,23)21-11-15-14(10-20(2)3)16-7-8-19(15,12-21)25-16/h5-6,9,14-16H,7-8,10-12H2,1-4H3/t14-,15+,16+,19+/m0/s1
InChIKeyHCINXGNDOGYXLQ-WFXMFSGNSA-N
MW380.51 g/mol
LogP1.73
Rot. Bonds5

About 1-[(1S,5S,6R,7R)-3-(2-methoxy-5-methylphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine

1-[(1S,5S,6R,7R)-3-(2-methoxy-5-methylphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine (PubChem CID 154823473) has the molecular formula C19H28N2O4S and a molecular weight of 380.51 g/mol. Its IUPAC name is 1-[(1S,5S,6R,7R)-3-(2-methoxy-5-methylphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[(1S,5S,6R,7R)-3-(2-methoxy-5-methylphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine
PubChem CID154823473
Molecular FormulaC19H28N2O4S
Molecular Weight380.51 g/mol
Exact Mass380.18
IUPAC Name1-[(1S,5S,6R,7R)-3-(2-methoxy-5-methylphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine
SMILESCOc1ccc(C)cc1S(=O)(=O)N1C[C@@H]2[C@H](CN(C)C)[C@H]3CC[C@]2(C1)O3
InChIInChI=1S/C19H28N2O4S/c1-13-5-6-17(24-4)18(9-13)26(22,23)21-11-15-14(10-20(2)3)16-7-8-19(15,12-21)25-16/h5-6,9,14-16H,7-8,10-12H2,1-4H3/t14-,15+,16+,19+/m0/s1
InChIKeyHCINXGNDOGYXLQ-WFXMFSGNSA-N
XLogP1.73
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S,6R,7R)-3-(2-methoxy-5-methylphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[(1S,5S,6R,7R)-3-(2-methoxy-5-methylphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine (CID 154823473) is 1-[(1S,5S,6R,7R)-3-(2-methoxy-5-methylphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[(1S,5S,6R,7R)-3-(2-methoxy-5-methylphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[(1S,5S,6R,7R)-3-(2-methoxy-5-methylphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine is COc1ccc(C)cc1S(=O)(=O)N1C[C@@H]2[C@H](CN(C)C)[C@H]3CC[C@]2(C1)O3.
What is the InChIKey of 1-[(1S,5S,6R,7R)-3-(2-methoxy-5-methylphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine?
The InChIKey is HCINXGNDOGYXLQ-WFXMFSGNSA-N. The full InChI is InChI=1S/C19H28N2O4S/c1-13-5-6-17(24-4)18(9-13)26(22,23)21-11-15-14(10-20(2)3)16-7-8-19(15,12-21)25-16/h5-6,9,14-16H,7-8,10-12H2,1-4H3/t14-,15+,16+,19+/m0/s1.
What are the key properties of 1-[(1S,5S,6R,7R)-3-(2-methoxy-5-methylphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine?
1-[(1S,5S,6R,7R)-3-(2-methoxy-5-methylphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine has a molecular weight of 380.51 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5S,6R,7R)-3-(2-methoxy-5-methylphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 154823473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).