(1R,5S,7R)-9-cyclopropylsulfonyl-3-[2-(3-methoxyphenyl)ethyl]-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane 4,4-dioxide

C19H26N2O6S2 — CID 155876488

IUPAC(1R,5S,7R)-9-cyclopropylsulfonyl-3-[2-(3-methoxyphenyl)ethyl]-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane 4,4-dioxide
SMILESCOc1cccc(CCN2C[C@@]34CN(S(=O)(=O)C5CC5)C[C@@H](C[C@@H]3S2(=O)=O)O4)c1
InChIInChI=1S/C19H26N2O6S2/c1-26-15-4-2-3-14(9-15)7-8-20-12-19-13-21(28(22,23)17-5-6-17)11-16(27-19)10-18(19)29(20,24)25/h2-4,9,16-18H,5-8,10-13H2,1H3/t16-,18+,19-/m1/s1
InChIKeyYLWQQAZTMCAKMR-NZSAHSFTSA-N
MW442.56 g/mol
LogP0.59
Rot. Bonds6

About (1R,5S,7R)-9-cyclopropylsulfonyl-3-[2-(3-methoxyphenyl)ethyl]-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane 4,4-dioxide

(1R,5S,7R)-9-cyclopropylsulfonyl-3-[2-(3-methoxyphenyl)ethyl]-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane 4,4-dioxide (PubChem CID 155876488) has the molecular formula C19H26N2O6S2 and a molecular weight of 442.56 g/mol. Its IUPAC name is (1R,5S,7R)-9-cyclopropylsulfonyl-3-[2-(3-methoxyphenyl)ethyl]-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane 4,4-dioxide.

Molecular Properties

Compound Name(1R,5S,7R)-9-cyclopropylsulfonyl-3-[2-(3-methoxyphenyl)ethyl]-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane 4,4-dioxide
PubChem CID155876488
Molecular FormulaC19H26N2O6S2
Molecular Weight442.56 g/mol
Exact Mass442.12
IUPAC Name(1R,5S,7R)-9-cyclopropylsulfonyl-3-[2-(3-methoxyphenyl)ethyl]-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane 4,4-dioxide
SMILESCOc1cccc(CCN2C[C@@]34CN(S(=O)(=O)C5CC5)C[C@@H](C[C@@H]3S2(=O)=O)O4)c1
InChIInChI=1S/C19H26N2O6S2/c1-26-15-4-2-3-14(9-15)7-8-20-12-19-13-21(28(22,23)17-5-6-17)11-16(27-19)10-18(19)29(20,24)25/h2-4,9,16-18H,5-8,10-13H2,1H3/t16-,18+,19-/m1/s1
InChIKeyYLWQQAZTMCAKMR-NZSAHSFTSA-N
XLogP0.59
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,5S,7R)-9-cyclopropylsulfonyl-3-[2-(3-methoxyphenyl)ethyl]-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane 4,4-dioxide with MolForge

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Related Compounds

1-[(1R,5R,7S)-3-[2-(3-methoxyphenyl)ethyl]-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-2-methylpropan-1-one
CID 133142610
1-[(1S,5S,7R)-3-(2-methoxyethyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-2-(3-methoxyphenyl)ethanone
CID 97441642
[(1R,5R,7S)-3-(2-methoxyethyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(3-methoxyphenyl)methanone
CID 133141051
1-[(1S,5S,7R)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-2-(3-methoxyphenyl)ethanone
CID 97441516
[(1S,5S,7R)-3-[2-(4-methoxyphenyl)ethyl]-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-pyridin-3-ylmethanone
CID 97441553
[(1R,5R,7S)-4,4-dioxo-3-(pyridin-3-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(3-methoxyphenyl)methanone
CID 133136864
N-[5-(methanesulfonamido)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methanesulfonamide
CID 118541883
(3aR,8aR)-N-cyclopentyl-2-[2-(3-methoxyphenyl)ethyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide
CID 97441023
[(1S,5S,7R)-3-benzyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 97441471
1-benzylsulfonyl-4-[2-(3-methoxyphenyl)ethyl]piperazine
CID 110412395
[(1R,5R,7S)-4,4-dioxo-3-(pyridin-3-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 133140106
1-[2-(3-methoxyphenyl)ethyl]pyrrolidin-3-amine
CID 82158725

Frequently Asked Questions

What is the IUPAC name of (1R,5S,7R)-9-cyclopropylsulfonyl-3-[2-(3-methoxyphenyl)ethyl]-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane 4,4-dioxide?
The IUPAC name of (1R,5S,7R)-9-cyclopropylsulfonyl-3-[2-(3-methoxyphenyl)ethyl]-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane 4,4-dioxide (CID 155876488) is (1R,5S,7R)-9-cyclopropylsulfonyl-3-[2-(3-methoxyphenyl)ethyl]-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane 4,4-dioxide.
What is the SMILES notation for (1R,5S,7R)-9-cyclopropylsulfonyl-3-[2-(3-methoxyphenyl)ethyl]-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane 4,4-dioxide?
The canonical SMILES for (1R,5S,7R)-9-cyclopropylsulfonyl-3-[2-(3-methoxyphenyl)ethyl]-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane 4,4-dioxide is COc1cccc(CCN2C[C@@]34CN(S(=O)(=O)C5CC5)C[C@@H](C[C@@H]3S2(=O)=O)O4)c1.
What is the InChIKey of (1R,5S,7R)-9-cyclopropylsulfonyl-3-[2-(3-methoxyphenyl)ethyl]-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane 4,4-dioxide?
The InChIKey is YLWQQAZTMCAKMR-NZSAHSFTSA-N. The full InChI is InChI=1S/C19H26N2O6S2/c1-26-15-4-2-3-14(9-15)7-8-20-12-19-13-21(28(22,23)17-5-6-17)11-16(27-19)10-18(19)29(20,24)25/h2-4,9,16-18H,5-8,10-13H2,1H3/t16-,18+,19-/m1/s1.
What are the key properties of (1R,5S,7R)-9-cyclopropylsulfonyl-3-[2-(3-methoxyphenyl)ethyl]-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane 4,4-dioxide?
(1R,5S,7R)-9-cyclopropylsulfonyl-3-[2-(3-methoxyphenyl)ethyl]-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane 4,4-dioxide has a molecular weight of 442.56 g/mol, XLogP of 0.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,7R)-9-cyclopropylsulfonyl-3-[2-(3-methoxyphenyl)ethyl]-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane 4,4-dioxide is sourced from PubChem (CID 155876488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).