N-carbamoyl-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

C13H11N3O4S — CID 2551104

IUPACN-carbamoyl-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
SMILESNC(=O)NC(=O)CN1c2cccc3cccc(c23)S1(=O)=O
InChIInChI=1S/C13H11N3O4S/c14-13(18)15-11(17)7-16-9-5-1-3-8-4-2-6-10(12(8)9)21(16,19)20/h1-6H,7H2,(H3,14,15,17,18)
InChIKeyFCIAJEOAPRSYTD-UHFFFAOYSA-N
MW305.31 g/mol
LogP0.54
Rot. Bonds2

About N-carbamoyl-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

N-carbamoyl-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 (PubChem CID 2551104) has the molecular formula C13H11N3O4S and a molecular weight of 305.31 g/mol. Its IUPAC name is N-carbamoyl-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.

Molecular Properties

Compound NameN-carbamoyl-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
PubChem CID2551104
Molecular FormulaC13H11N3O4S
Molecular Weight305.31 g/mol
Exact Mass305.05
IUPAC NameN-carbamoyl-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
SMILESNC(=O)NC(=O)CN1c2cccc3cccc(c23)S1(=O)=O
InChIInChI=1S/C13H11N3O4S/c14-13(18)15-11(17)7-16-9-5-1-3-8-4-2-6-10(12(8)9)21(16,19)20/h1-6H,7H2,(H3,14,15,17,18)
InChIKeyFCIAJEOAPRSYTD-UHFFFAOYSA-N
XLogP0.54
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1,1-dioxido-2H-naphtho[1,8-cd]isothiazol-2-yl)acetic acid
CID 4770316
N-benzyl-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-propan-2-ylacetamide
CID 2099879
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-methylphenyl)acetamide
CID 2347280
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-prop-2-enylacetamide
CID 2435704
N-cyclohexyl-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 2444564
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-phenylacetamide
CID 2446015
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-fluorophenyl)methyl]acetamide
CID 2462906
2-(1,1-dioxido-2H-naphtho[1,8-cd]isothiazol-2-yl)-N-methylpropanamide
CID 2969207
2-[2-(4-morpholinyl)-2-oxoethyl]-2H-naphtho[1,8-cd]isothiazole 1,1-dioxide
CID 707260
7-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-hydroxyheptanamide
CID 9841246
2-(2,2-Dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(4-methylpiperidin-1-yl)ethanone
CID 2448700
2-(1,1-dioxido-2H-naphtho[1,8-cd]isothiazol-2-yl)-N-(1-phenylethyl)propanamide
CID 2962936

Frequently Asked Questions

What is the IUPAC name of N-carbamoyl-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?
The IUPAC name of N-carbamoyl-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 2551104) is N-carbamoyl-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.
What is the SMILES notation for N-carbamoyl-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?
The canonical SMILES for N-carbamoyl-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 is NC(=O)NC(=O)CN1c2cccc3cccc(c23)S1(=O)=O.
What is the InChIKey of N-carbamoyl-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?
The InChIKey is FCIAJEOAPRSYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4S/c14-13(18)15-11(17)7-16-9-5-1-3-8-4-2-6-10(12(8)9)21(16,19)20/h1-6H,7H2,(H3,14,15,17,18).
What are the key properties of N-carbamoyl-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?
N-carbamoyl-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 has a molecular weight of 305.31 g/mol, XLogP of 0.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamoyl-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 is sourced from PubChem (CID 2551104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).