1-[(1S,5S,6R,7R)-3-(4-methoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine

C18H26N2O4S — CID 154818764

IUPAC1-[(1S,5S,6R,7R)-3-(4-methoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H]3[C@H](CN(C)C)[C@H]4CC[C@]3(C2)O4)cc1
InChIInChI=1S/C18H26N2O4S/c1-19(2)10-15-16-11-20(12-18(16)9-8-17(15)24-18)25(21,22)14-6-4-13(23-3)5-7-14/h4-7,15-17H,8-12H2,1-3H3/t15-,16+,17+,18+/m0/s1
InChIKeyWFHZTIHJYUEVFF-BSDSXHPESA-N
MW366.48 g/mol
LogP1.42
Rot. Bonds5

About 1-[(1S,5S,6R,7R)-3-(4-methoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine

1-[(1S,5S,6R,7R)-3-(4-methoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine (PubChem CID 154818764) has the molecular formula C18H26N2O4S and a molecular weight of 366.48 g/mol. Its IUPAC name is 1-[(1S,5S,6R,7R)-3-(4-methoxyphenyl)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-(4-methoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine
PubChem CID154818764
Molecular FormulaC18H26N2O4S
Molecular Weight366.48 g/mol
Exact Mass366.16
IUPAC Name1-[(1S,5S,6R,7R)-3-(4-methoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H]3[C@H](CN(C)C)[C@H]4CC[C@]3(C2)O4)cc1
InChIInChI=1S/C18H26N2O4S/c1-19(2)10-15-16-11-20(12-18(16)9-8-17(15)24-18)25(21,22)14-6-4-13(23-3)5-7-14/h4-7,15-17H,8-12H2,1-3H3/t15-,16+,17+,18+/m0/s1
InChIKeyWFHZTIHJYUEVFF-BSDSXHPESA-N
XLogP1.42
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 51.42
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-(4-methoxyphenyl)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-(4-methoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine (CID 154818764) is 1-[(1S,5S,6R,7R)-3-(4-methoxyphenyl)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-(4-methoxyphenyl)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-(4-methoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine is COc1ccc(S(=O)(=O)N2C[C@@H]3[C@H](CN(C)C)[C@H]4CC[C@]3(C2)O4)cc1.
What is the InChIKey of 1-[(1S,5S,6R,7R)-3-(4-methoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine?
The InChIKey is WFHZTIHJYUEVFF-BSDSXHPESA-N. The full InChI is InChI=1S/C18H26N2O4S/c1-19(2)10-15-16-11-20(12-18(16)9-8-17(15)24-18)25(21,22)14-6-4-13(23-3)5-7-14/h4-7,15-17H,8-12H2,1-3H3/t15-,16+,17+,18+/m0/s1.
What are the key properties of 1-[(1S,5S,6R,7R)-3-(4-methoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine?
1-[(1S,5S,6R,7R)-3-(4-methoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine has a molecular weight of 366.48 g/mol, XLogP of 1.42, 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-(4-methoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 154818764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).