N-[2-(4-chlorophenyl)sulfanylphenyl]-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

C24H17ClN2O3S2 — CID 3905092

IUPACN-[2-(4-chlorophenyl)sulfanylphenyl]-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
SMILESO=C(CN1c2cccc3cccc(c23)S1(=O)=O)Nc1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C24H17ClN2O3S2/c25-17-11-13-18(14-12-17)31-21-9-2-1-7-19(21)26-23(28)15-27-20-8-3-5-16-6-4-10-22(24(16)20)32(27,29)30/h1-14H,15H2,(H,26,28)
InChIKeyOBOPXEPERGTGMK-UHFFFAOYSA-N
MW481.00 g/mol
LogP5.79
Rot. Bonds5

About N-[2-(4-chlorophenyl)sulfanylphenyl]-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

N-[2-(4-chlorophenyl)sulfanylphenyl]-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 (PubChem CID 3905092) has the molecular formula C24H17ClN2O3S2 and a molecular weight of 481.00 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)sulfanylphenyl]-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.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)sulfanylphenyl]-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
PubChem CID3905092
Molecular FormulaC24H17ClN2O3S2
Molecular Weight481.00 g/mol
Exact Mass480.04
IUPAC NameN-[2-(4-chlorophenyl)sulfanylphenyl]-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
SMILESO=C(CN1c2cccc3cccc(c23)S1(=O)=O)Nc1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C24H17ClN2O3S2/c25-17-11-13-18(14-12-17)31-21-9-2-1-7-19(21)26-23(28)15-27-20-8-3-5-16-6-4-10-22(24(16)20)32(27,29)30/h1-14H,15H2,(H,26,28)
InChIKeyOBOPXEPERGTGMK-UHFFFAOYSA-N
XLogP5.79
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.00
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 3886099
2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-phenylsulfanylphenyl)acetamide
CID 28592043
N-(2-butan-2-ylphenyl)-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 4809449
N-[(1S)-1-(2,4-dichlorophenyl)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 26783572
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-(2-ethylsulfonylphenyl)acetamide
CID 55613258
N-(4-anilinophenyl)-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 46554378
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
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-methoxyacetamide
CID 47129391
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-pyrimidin-4-ylacetamide
CID 167915697
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-(5-fluoro-2-methylphenyl)acetamide
CID 7961520
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-[4-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]acetamide
CID 55340324

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)sulfanylphenyl]-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?
The IUPAC name of N-[2-(4-chlorophenyl)sulfanylphenyl]-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 3905092) is N-[2-(4-chlorophenyl)sulfanylphenyl]-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.
What is the SMILES notation for N-[2-(4-chlorophenyl)sulfanylphenyl]-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?
The canonical SMILES for N-[2-(4-chlorophenyl)sulfanylphenyl]-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 is O=C(CN1c2cccc3cccc(c23)S1(=O)=O)Nc1ccccc1Sc1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)sulfanylphenyl]-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?
The InChIKey is OBOPXEPERGTGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN2O3S2/c25-17-11-13-18(14-12-17)31-21-9-2-1-7-19(21)26-23(28)15-27-20-8-3-5-16-6-4-10-22(24(16)20)32(27,29)30/h1-14H,15H2,(H,26,28).
What are the key properties of N-[2-(4-chlorophenyl)sulfanylphenyl]-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?
N-[2-(4-chlorophenyl)sulfanylphenyl]-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 has a molecular weight of 481.00 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)sulfanylphenyl]-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 is sourced from PubChem (CID 3905092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).