(1S,5R)-8-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylsulfonylamino]ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide

C15H27N3O5S2 — CID 173124377

IUPAC(1S,5R)-8-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylsulfonylamino]ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide
SMILESCS(=O)(=O)N(CCN1[C@@H]2CCC[C@@]1(C(N)=O)CC2)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H27N3O5S2/c1-24(20,21)18(13-5-10-25(22,23)11-13)9-8-17-12-3-2-6-15(17,7-4-12)14(16)19/h12-13H,2-11H2,1H3,(H2,16,19)/t12-,13-,15+/m1/s1
InChIKeyHTUHDNBKZBWPKL-NFAWXSAZSA-N
MW393.53 g/mol
LogP-0.69
Rot. Bonds6

About (1S,5R)-8-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylsulfonylamino]ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide

(1S,5R)-8-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylsulfonylamino]ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide (PubChem CID 173124377) has the molecular formula C15H27N3O5S2 and a molecular weight of 393.53 g/mol. Its IUPAC name is (1S,5R)-8-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylsulfonylamino]ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide.

Molecular Properties

Compound Name(1S,5R)-8-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylsulfonylamino]ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide
PubChem CID173124377
Molecular FormulaC15H27N3O5S2
Molecular Weight393.53 g/mol
Exact Mass393.14
IUPAC Name(1S,5R)-8-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylsulfonylamino]ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide
SMILESCS(=O)(=O)N(CCN1[C@@H]2CCC[C@@]1(C(N)=O)CC2)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H27N3O5S2/c1-24(20,21)18(13-5-10-25(22,23)11-13)9-8-17-12-3-2-6-15(17,7-4-12)14(16)19/h12-13H,2-11H2,1H3,(H2,16,19)/t12-,13-,15+/m1/s1
InChIKeyHTUHDNBKZBWPKL-NFAWXSAZSA-N
XLogP-0.69
TPSA117.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)methanesulfonamide
CID 113140500
3-[(1,1-dioxothiolan-3-yl)-methylsulfonylamino]-N,N-dipropylpropanamide
CID 113140538
2-[(1,1-dioxothiolan-3-yl)-methylsulfonylamino]-N,N-dipropylacetamide
CID 113152388
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]methanesulfonamide
CID 7260297
N-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)-methylsulfonylamino]propanamide
CID 113140503
(1S)-8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide
CID 71251663
N-(1,1-dioxothiolan-3-yl)-N-(3-morpholin-4-yl-3-oxopropyl)methanesulfonamide
CID 113140508
(1S,5R)-8-[2-[(3R)-3-(methanesulfonamido)piperidin-1-yl]ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide
CID 173098922
(1S,5R)-8-[3-[ethyl(methylsulfonyl)amino]-2-methoxypropyl]-8-azabicyclo[3.2.1]octane-1-carboxamide
CID 173170621
3-[(1,1-dioxothiolan-3-yl)-methylsulfonylamino]-N-phenylpropanamide
CID 113140540
8-methyl-8-azabicyclo[3.2.1]octane-1-carboxamide;dihydrochloride
CID 173494187
N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)ethanesulfonamide
CID 64592350

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-8-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylsulfonylamino]ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide?
The IUPAC name of (1S,5R)-8-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylsulfonylamino]ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide (CID 173124377) is (1S,5R)-8-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylsulfonylamino]ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide.
What is the SMILES notation for (1S,5R)-8-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylsulfonylamino]ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide?
The canonical SMILES for (1S,5R)-8-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylsulfonylamino]ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide is CS(=O)(=O)N(CCN1[C@@H]2CCC[C@@]1(C(N)=O)CC2)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (1S,5R)-8-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylsulfonylamino]ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide?
The InChIKey is HTUHDNBKZBWPKL-NFAWXSAZSA-N. The full InChI is InChI=1S/C15H27N3O5S2/c1-24(20,21)18(13-5-10-25(22,23)11-13)9-8-17-12-3-2-6-15(17,7-4-12)14(16)19/h12-13H,2-11H2,1H3,(H2,16,19)/t12-,13-,15+/m1/s1.
What are the key properties of (1S,5R)-8-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylsulfonylamino]ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide?
(1S,5R)-8-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylsulfonylamino]ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide has a molecular weight of 393.53 g/mol, XLogP of -0.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-8-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylsulfonylamino]ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide is sourced from PubChem (CID 173124377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).