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-(3-morpholin-4-ylsulfonylphenyl)acetamide

C22H21N3O6S2 — CID 4577385

IUPAC2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
SMILESO=C(CN1c2cccc3cccc(c23)S1(=O)=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C22H21N3O6S2/c26-21(15-25-19-8-1-4-16-5-2-9-20(22(16)19)33(25,29)30)23-17-6-3-7-18(14-17)32(27,28)24-10-12-31-13-11-24/h1-9,14H,10-13,15H2,(H,23,26)
InChIKeyQGFDXLXZYFNRKF-UHFFFAOYSA-N
MW487.56 g/mol
LogP2.01
Rot. Bonds5

About 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-(3-morpholin-4-ylsulfonylphenyl)acetamide

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-(3-morpholin-4-ylsulfonylphenyl)acetamide (PubChem CID 4577385) has the molecular formula C22H21N3O6S2 and a molecular weight of 487.56 g/mol. Its IUPAC name is 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-(3-morpholin-4-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
PubChem CID4577385
Molecular FormulaC22H21N3O6S2
Molecular Weight487.56 g/mol
Exact Mass487.09
IUPAC Name2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
SMILESO=C(CN1c2cccc3cccc(c23)S1(=O)=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C22H21N3O6S2/c26-21(15-25-19-8-1-4-16-5-2-9-20(22(16)19)33(25,29)30)23-17-6-3-7-18(14-17)32(27,28)24-10-12-31-13-11-24/h1-9,14H,10-13,15H2,(H,23,26)
InChIKeyQGFDXLXZYFNRKF-UHFFFAOYSA-N
XLogP2.01
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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-(3-morpholin-4-ylsulfonylphenyl)acetamide with MolForge

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Related Compounds

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-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 2122806
2-[4-(2-fluorophenyl)piperazin-1-yl]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
CID 3876207
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-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]acetamide
CID 30875148
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-(3-fluoro-4-methylphenyl)acetamide
CID 2689441
N-(3-morpholin-4-ylsulfonylphenyl)-2-naphthalen-2-yloxyacetamide
CID 17070441
2-(4-aminophenyl)-N-(3-morpholin-4-ylsulfonylphenyl)acetamide;hydrochloride
CID 119671802
7-amino-N-(3-morpholin-4-ylsulfonylphenyl)heptanamide
CID 119671799
N-(3-methylphenyl)-2-(3-morpholin-4-ylsulfonylanilino)acetamide
CID 7409947
N-(3-morpholin-4-ylsulfonylphenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 56556817
2-(2,5-dioxo-4-propan-2-ylimidazolidin-1-yl)-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
CID 18287991
2-[3-(furan-2-ylmethyl)-2,4,5-trioxoimidazolidin-1-yl]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
CID 4968274
2-(4-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
CID 3424032

Frequently Asked Questions

What is the IUPAC name of 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-(3-morpholin-4-ylsulfonylphenyl)acetamide?
The IUPAC name of 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-(3-morpholin-4-ylsulfonylphenyl)acetamide (CID 4577385) is 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-(3-morpholin-4-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 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-(3-morpholin-4-ylsulfonylphenyl)acetamide?
The canonical SMILES for 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-(3-morpholin-4-ylsulfonylphenyl)acetamide is O=C(CN1c2cccc3cccc(c23)S1(=O)=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 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-(3-morpholin-4-ylsulfonylphenyl)acetamide?
The InChIKey is QGFDXLXZYFNRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O6S2/c26-21(15-25-19-8-1-4-16-5-2-9-20(22(16)19)33(25,29)30)23-17-6-3-7-18(14-17)32(27,28)24-10-12-31-13-11-24/h1-9,14H,10-13,15H2,(H,23,26).
What are the key properties of 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-(3-morpholin-4-ylsulfonylphenyl)acetamide?
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-(3-morpholin-4-ylsulfonylphenyl)acetamide has a molecular weight of 487.56 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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-(3-morpholin-4-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 4577385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).