N-(2-chlorophenyl)-2-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)acetamide

C21H13ClN4OS — CID 43811442

IUPACN-(2-chlorophenyl)-2-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)acetamide
SMILESO=C(CSc1nnc2c(n1)-c1cccc3cccc-2c13)Nc1ccccc1Cl
InChIInChI=1S/C21H13ClN4OS/c22-15-9-1-2-10-16(15)23-17(27)11-28-21-24-19-13-7-3-5-12-6-4-8-14(18(12)13)20(19)25-26-21/h1-10H,11H2,(H,23,27)
InChIKeySOWZBDXJHQXWNX-UHFFFAOYSA-N
MW404.88 g/mol
LogP5.06
Rot. Bonds4

About N-(2-chlorophenyl)-2-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)acetamide

N-(2-chlorophenyl)-2-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)acetamide (PubChem CID 43811442) has the molecular formula C21H13ClN4OS and a molecular weight of 404.88 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)acetamide
PubChem CID43811442
Molecular FormulaC21H13ClN4OS
Molecular Weight404.88 g/mol
Exact Mass404.05
IUPAC NameN-(2-chlorophenyl)-2-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)acetamide
SMILESO=C(CSc1nnc2c(n1)-c1cccc3cccc-2c13)Nc1ccccc1Cl
InChIInChI=1S/C21H13ClN4OS/c22-15-9-1-2-10-16(15)23-17(27)11-28-21-24-19-13-7-3-5-12-6-4-8-14(18(12)13)20(19)25-26-21/h1-10H,11H2,(H,23,27)
InChIKeySOWZBDXJHQXWNX-UHFFFAOYSA-N
XLogP5.06
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.88
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(2-chlorophenyl)-2-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)acetamide with MolForge

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Related Compounds

N-(2-phenylethyl)-2-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)acetamide
CID 6407249
2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 6406858
N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)-3-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)propanamide
CID 23973167
N-(2-chlorophenyl)-2-(2-chlorophenyl)sulfanylacetamide
CID 2498952
N-(2,4-dimethoxyphenyl)-3-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)propanamide
CID 23861396
2-[[2-(2-chloroanilino)-2-oxoethyl]disulfanyl]-N-(2-chlorophenyl)acetamide
CID 71330084
2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
CID 6404261
N-(2-chlorophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 7820649
N-[2-(difluoromethylsulfanyl)phenyl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 16597298
N-(2-chlorophenyl)-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 43813210
N-(2-chlorophenyl)-2-(2,3,5,6-tetrachlorophenyl)sulfanylacetamide
CID 2822568
N-(4-chloro-2-fluorophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 6416583

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)acetamide?
The IUPAC name of N-(2-chlorophenyl)-2-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)acetamide (CID 43811442) is N-(2-chlorophenyl)-2-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)acetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)acetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)acetamide is O=C(CSc1nnc2c(n1)-c1cccc3cccc-2c13)Nc1ccccc1Cl.
What is the InChIKey of N-(2-chlorophenyl)-2-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)acetamide?
The InChIKey is SOWZBDXJHQXWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClN4OS/c22-15-9-1-2-10-16(15)23-17(27)11-28-21-24-19-13-7-3-5-12-6-4-8-14(18(12)13)20(19)25-26-21/h1-10H,11H2,(H,23,27).
What are the key properties of N-(2-chlorophenyl)-2-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)acetamide?
N-(2-chlorophenyl)-2-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)acetamide has a molecular weight of 404.88 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)acetamide is sourced from PubChem (CID 43811442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).