[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate

C22H20N2O7S2 — CID 55357909

IUPAC[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate
SMILESCC(OC(=O)CN1c2cccc3cccc(c23)S1(=O)=O)C(=O)c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C22H20N2O7S2/c1-14(22(26)16-9-11-17(12-10-16)23-32(2,27)28)31-20(25)13-24-18-7-3-5-15-6-4-8-19(21(15)18)33(24,29)30/h3-12,14,23H,13H2,1-2H3
InChIKeyQEKZOYXQUXOOGF-UHFFFAOYSA-N
MW488.54 g/mol
LogP2.53
Rot. Bonds7

About [1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate

[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate (PubChem CID 55357909) has the molecular formula C22H20N2O7S2 and a molecular weight of 488.54 g/mol. Its IUPAC name is [1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate.

Molecular Properties

Compound Name[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate
PubChem CID55357909
Molecular FormulaC22H20N2O7S2
Molecular Weight488.54 g/mol
Exact Mass488.07
IUPAC Name[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate
SMILESCC(OC(=O)CN1c2cccc3cccc(c23)S1(=O)=O)C(=O)c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C22H20N2O7S2/c1-14(22(26)16-9-11-17(12-10-16)23-32(2,27)28)31-20(25)13-24-18-7-3-5-15-6-4-8-19(21(15)18)33(24,29)30/h3-12,14,23H,13H2,1-2H3
InChIKeyQEKZOYXQUXOOGF-UHFFFAOYSA-N
XLogP2.53
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate
CID 8570308
2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(4-methoxyphenyl)acetamide
CID 1016562
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 8514899
N-[1-(3-acetamidophenyl)ethyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide
CID 55581776
methyl 1-[2-[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl]oxy-2-oxoethyl]indole-3-carboxylate
CID 43032351
[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 3-benzamidobutanoate
CID 46819650
[(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 8582611
[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-ethylbenzoate
CID 18171311
[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 46805687
[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-fluorobenzoate
CID 18171371
N-[4-(diethylsulfamoyl)phenyl]-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide
CID 4257640
N-(3-amino-2-methylpropyl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide;hydrochloride
CID 119995606

Frequently Asked Questions

What is the IUPAC name of [1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate?
The IUPAC name of [1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate (CID 55357909) is [1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate.
What is the SMILES notation for [1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate?
The canonical SMILES for [1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate is CC(OC(=O)CN1c2cccc3cccc(c23)S1(=O)=O)C(=O)c1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of [1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate?
The InChIKey is QEKZOYXQUXOOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O7S2/c1-14(22(26)16-9-11-17(12-10-16)23-32(2,27)28)31-20(25)13-24-18-7-3-5-15-6-4-8-19(21(15)18)33(24,29)30/h3-12,14,23H,13H2,1-2H3.
What are the key properties of [1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate?
[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate has a molecular weight of 488.54 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate is sourced from PubChem (CID 55357909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).