3-[[5-(methoxymethyl)-2-oxo-3-prop-2-ynyl-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]benzamide

C20H25N3O5S — CID 123470585

IUPAC3-[[5-(methoxymethyl)-2-oxo-3-prop-2-ynyl-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]benzamide
SMILESC#CCN1CC(COC)C2CCCC(C1=O)N2S(=O)(=O)c1cccc(C(N)=O)c1
InChIInChI=1S/C20H25N3O5S/c1-3-10-22-12-15(13-28-2)17-8-5-9-18(20(22)25)23(17)29(26,27)16-7-4-6-14(11-16)19(21)24/h1,4,6-7,11,15,17-18H,5,8-10,12-13H2,2H3,(H2,21,24)
InChIKeyCLNVXMZMONKGNM-UHFFFAOYSA-N
MW419.50 g/mol
LogP0.44
Rot. Bonds6

About 3-[[5-(methoxymethyl)-2-oxo-3-prop-2-ynyl-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]benzamide

3-[[5-(methoxymethyl)-2-oxo-3-prop-2-ynyl-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]benzamide (PubChem CID 123470585) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is 3-[[5-(methoxymethyl)-2-oxo-3-prop-2-ynyl-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]benzamide.

Molecular Properties

Compound Name3-[[5-(methoxymethyl)-2-oxo-3-prop-2-ynyl-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]benzamide
PubChem CID123470585
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Name3-[[5-(methoxymethyl)-2-oxo-3-prop-2-ynyl-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]benzamide
SMILESC#CCN1CC(COC)C2CCCC(C1=O)N2S(=O)(=O)c1cccc(C(N)=O)c1
InChIInChI=1S/C20H25N3O5S/c1-3-10-22-12-15(13-28-2)17-8-5-9-18(20(22)25)23(17)29(26,27)16-7-4-6-14(11-16)19(21)24/h1,4,6-7,11,15,17-18H,5,8-10,12-13H2,2H3,(H2,21,24)
InChIKeyCLNVXMZMONKGNM-UHFFFAOYSA-N
XLogP0.44
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[(1S,5S,6R)-5-(methoxymethyl)-2-oxo-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]benzamide
CID 118257741
N-[2,6-dichloro-4-[[(1S,5S,6R)-5-(methoxymethyl)-2-oxo-3-prop-2-ynyl-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]phenyl]acetamide
CID 118257757
(1S,5S,6R)-3-[(3-benzoyltriazol-4-yl)methyl]-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
CID 118257766
3-[(3R)-3-aminopyrrolidin-1-yl]sulfonylbenzamide
CID 119962387
3-[(3S)-3-aminopyrrolidin-1-yl]sulfonylbenzamide
CID 75431046
(6R)-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-5-(methylaminomethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
CID 118257780
ethyl 2-[5-(3-carbamoylphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetate
CID 141436862
3-[4-(ethylaminomethyl)piperidin-1-yl]sulfonylbenzamide
CID 119990219
3-[3-(methylamino)piperidin-1-yl]sulfonylbenzamide
CID 120715451
[3-(azetidin-1-ylsulfonyl)phenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 72920384
(1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-3-(2-hydroxyethyl)-5-(hydroxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
CID 118249528
(5S)-10-(3,5-dichlorophenyl)sulfonyl-3-[2-(3,4-dimethoxyphenoxy)ethyl]-5-ethyl-3,10-diazabicyclo[4.3.1]decan-2-one
CID 118200391

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(methoxymethyl)-2-oxo-3-prop-2-ynyl-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]benzamide?
The IUPAC name of 3-[[5-(methoxymethyl)-2-oxo-3-prop-2-ynyl-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]benzamide (CID 123470585) is 3-[[5-(methoxymethyl)-2-oxo-3-prop-2-ynyl-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]benzamide.
What is the SMILES notation for 3-[[5-(methoxymethyl)-2-oxo-3-prop-2-ynyl-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]benzamide?
The canonical SMILES for 3-[[5-(methoxymethyl)-2-oxo-3-prop-2-ynyl-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]benzamide is C#CCN1CC(COC)C2CCCC(C1=O)N2S(=O)(=O)c1cccc(C(N)=O)c1.
What is the InChIKey of 3-[[5-(methoxymethyl)-2-oxo-3-prop-2-ynyl-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]benzamide?
The InChIKey is CLNVXMZMONKGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-3-10-22-12-15(13-28-2)17-8-5-9-18(20(22)25)23(17)29(26,27)16-7-4-6-14(11-16)19(21)24/h1,4,6-7,11,15,17-18H,5,8-10,12-13H2,2H3,(H2,21,24).
What are the key properties of 3-[[5-(methoxymethyl)-2-oxo-3-prop-2-ynyl-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]benzamide?
3-[[5-(methoxymethyl)-2-oxo-3-prop-2-ynyl-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]benzamide has a molecular weight of 419.50 g/mol, XLogP of 0.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(methoxymethyl)-2-oxo-3-prop-2-ynyl-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]benzamide is sourced from PubChem (CID 123470585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).