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

C20H30N2O4S — CID 155495932

IUPAC1-[(1S,5S,6R,7R)-3-(3-ethyl-4-methoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine
SMILESCCc1cc(S(=O)(=O)N2C[C@@H]3[C@H](CN(C)C)[C@H]4CC[C@]3(C2)O4)ccc1OC
InChIInChI=1S/C20H30N2O4S/c1-5-14-10-15(6-7-18(14)25-4)27(23,24)22-12-17-16(11-21(2)3)19-8-9-20(17,13-22)26-19/h6-7,10,16-17,19H,5,8-9,11-13H2,1-4H3/t16-,17+,19+,20+/m0/s1
InChIKeySFQZMEOVVTVCQM-ONCXSQPRSA-N
MW394.54 g/mol
LogP1.99
Rot. Bonds6

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

1-[(1S,5S,6R,7R)-3-(3-ethyl-4-methoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine (PubChem CID 155495932) has the molecular formula C20H30N2O4S and a molecular weight of 394.54 g/mol. Its IUPAC name is 1-[(1S,5S,6R,7R)-3-(3-ethyl-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-(3-ethyl-4-methoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine
PubChem CID155495932
Molecular FormulaC20H30N2O4S
Molecular Weight394.54 g/mol
Exact Mass394.19
IUPAC Name1-[(1S,5S,6R,7R)-3-(3-ethyl-4-methoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine
SMILESCCc1cc(S(=O)(=O)N2C[C@@H]3[C@H](CN(C)C)[C@H]4CC[C@]3(C2)O4)ccc1OC
InChIInChI=1S/C20H30N2O4S/c1-5-14-10-15(6-7-18(14)25-4)27(23,24)22-12-17-16(11-21(2)3)19-8-9-20(17,13-22)26-19/h6-7,10,16-17,19H,5,8-9,11-13H2,1-4H3/t16-,17+,19+,20+/m0/s1
InChIKeySFQZMEOVVTVCQM-ONCXSQPRSA-N
XLogP1.99
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 51.99
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-(3-ethyl-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-(3-ethyl-4-methoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine (CID 155495932) is 1-[(1S,5S,6R,7R)-3-(3-ethyl-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-(3-ethyl-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-(3-ethyl-4-methoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine is CCc1cc(S(=O)(=O)N2C[C@@H]3[C@H](CN(C)C)[C@H]4CC[C@]3(C2)O4)ccc1OC.
What is the InChIKey of 1-[(1S,5S,6R,7R)-3-(3-ethyl-4-methoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine?
The InChIKey is SFQZMEOVVTVCQM-ONCXSQPRSA-N. The full InChI is InChI=1S/C20H30N2O4S/c1-5-14-10-15(6-7-18(14)25-4)27(23,24)22-12-17-16(11-21(2)3)19-8-9-20(17,13-22)26-19/h6-7,10,16-17,19H,5,8-9,11-13H2,1-4H3/t16-,17+,19+,20+/m0/s1.
What are the key properties of 1-[(1S,5S,6R,7R)-3-(3-ethyl-4-methoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine?
1-[(1S,5S,6R,7R)-3-(3-ethyl-4-methoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine has a molecular weight of 394.54 g/mol, XLogP of 1.99, 6 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-(3-ethyl-4-methoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 155495932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).