3-[[(1S,5S,6R)-5-(methoxymethyl)-2-oxo-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]benzamide

C20H26N6O5S — CID 118257741

IUPAC3-[[(1S,5S,6R)-5-(methoxymethyl)-2-oxo-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]benzamide
SMILESCOC[C@H]1CN(Cc2cn[nH]n2)C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c1cccc(C(N)=O)c1
InChIInChI=1S/C20H26N6O5S/c1-31-12-14-10-25(11-15-9-22-24-23-15)20(28)18-7-3-6-17(14)26(18)32(29,30)16-5-2-4-13(8-16)19(21)27/h2,4-5,8-9,14,17-18H,3,6-7,10-12H2,1H3,(H2,21,27)(H,22,23,24)/t14-,17-,18+/m1/s1
InChIKeyVKAAOQQJQAXTDZ-OLMNPRSZSA-N
MW462.53 g/mol
LogP0.12
Rot. Bonds7

About 3-[[(1S,5S,6R)-5-(methoxymethyl)-2-oxo-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]benzamide

3-[[(1S,5S,6R)-5-(methoxymethyl)-2-oxo-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]benzamide (PubChem CID 118257741) has the molecular formula C20H26N6O5S and a molecular weight of 462.53 g/mol. Its IUPAC name is 3-[[(1S,5S,6R)-5-(methoxymethyl)-2-oxo-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]benzamide.

Molecular Properties

Compound Name3-[[(1S,5S,6R)-5-(methoxymethyl)-2-oxo-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]benzamide
PubChem CID118257741
Molecular FormulaC20H26N6O5S
Molecular Weight462.53 g/mol
Exact Mass462.17
IUPAC Name3-[[(1S,5S,6R)-5-(methoxymethyl)-2-oxo-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]benzamide
SMILESCOC[C@H]1CN(Cc2cn[nH]n2)C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c1cccc(C(N)=O)c1
InChIInChI=1S/C20H26N6O5S/c1-31-12-14-10-25(11-15-9-22-24-23-15)20(28)18-7-3-6-17(14)26(18)32(29,30)16-5-2-4-13(8-16)19(21)27/h2,4-5,8-9,14,17-18H,3,6-7,10-12H2,1H3,(H2,21,27)(H,22,23,24)/t14-,17-,18+/m1/s1
InChIKeyVKAAOQQJQAXTDZ-OLMNPRSZSA-N
XLogP0.12
TPSA151.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[(1S,5S,6R)-5-(methoxymethyl)-2-oxo-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,5S,6R)-3-[[3-(benzenesulfonyl)triazol-4-yl]methyl]-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
CID 118257710
(1S,5S,6R)-3-[(3-benzyltriazol-4-yl)methyl]-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
CID 118257722
(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
(1S,5S,6R)-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
CID 118257774
(5S,6S)-3-[(3-benzyltriazol-4-yl)methyl]-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
CID 118267404
(5S,6S)-3-[(3-benzoyltriazol-4-yl)methyl]-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
CID 118267660
(5S,6S)-3-[[3-(benzenesulfonyl)triazol-4-yl]methyl]-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
CID 118267886
3-[(3-Benzyltriazol-4-yl)methyl]-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
CID 123995425
(5S)-5-ethyl-10-(3-fluorophenyl)sulfonyl-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
CID 124168147
(5S)-3-[(3-benzoyltriazol-4-yl)methyl]-5-ethyl-10-(3-fluorophenyl)sulfonyl-3,10-diazabicyclo[4.3.1]decan-2-one
CID 124168246
(5S,6S)-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
CID 124172947
(5S)-3-[[3-(benzenesulfonyl)triazol-4-yl]methyl]-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
CID 132125534

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,5S,6R)-5-(methoxymethyl)-2-oxo-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]benzamide?
The IUPAC name of 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) is 3-[[(1S,5S,6R)-5-(methoxymethyl)-2-oxo-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]benzamide.
What is the SMILES notation for 3-[[(1S,5S,6R)-5-(methoxymethyl)-2-oxo-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]benzamide?
The canonical SMILES for 3-[[(1S,5S,6R)-5-(methoxymethyl)-2-oxo-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]benzamide is COC[C@H]1CN(Cc2cn[nH]n2)C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c1cccc(C(N)=O)c1.
What is the InChIKey of 3-[[(1S,5S,6R)-5-(methoxymethyl)-2-oxo-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]benzamide?
The InChIKey is VKAAOQQJQAXTDZ-OLMNPRSZSA-N. The full InChI is InChI=1S/C20H26N6O5S/c1-31-12-14-10-25(11-15-9-22-24-23-15)20(28)18-7-3-6-17(14)26(18)32(29,30)16-5-2-4-13(8-16)19(21)27/h2,4-5,8-9,14,17-18H,3,6-7,10-12H2,1H3,(H2,21,27)(H,22,23,24)/t14-,17-,18+/m1/s1.
What are the key properties of 3-[[(1S,5S,6R)-5-(methoxymethyl)-2-oxo-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]benzamide?
3-[[(1S,5S,6R)-5-(methoxymethyl)-2-oxo-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]benzamide has a molecular weight of 462.53 g/mol, XLogP of 0.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,5S,6R)-5-(methoxymethyl)-2-oxo-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]benzamide is sourced from PubChem (CID 118257741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).