N-[(4-chlorophenyl)methyl]-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-methylacetamide

C20H17ClN2O3S — CID 31988321

IUPACN-[(4-chlorophenyl)methyl]-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-methylacetamide
SMILESCN(Cc1ccc(Cl)cc1)C(=O)CN1c2cccc3cccc(c23)S1(=O)=O
InChIInChI=1S/C20H17ClN2O3S/c1-22(12-14-8-10-16(21)11-9-14)19(24)13-23-17-6-2-4-15-5-3-7-18(20(15)17)27(23,25)26/h2-11H,12-13H2,1H3
InChIKeyUXKGRGOJAWPLPX-UHFFFAOYSA-N
MW400.89 g/mol
LogP3.66
Rot. Bonds4

About N-[(4-chlorophenyl)methyl]-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-methylacetamide

N-[(4-chlorophenyl)methyl]-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-methylacetamide (PubChem CID 31988321) has the molecular formula C20H17ClN2O3S and a molecular weight of 400.89 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-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-methylacetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-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-methylacetamide
PubChem CID31988321
Molecular FormulaC20H17ClN2O3S
Molecular Weight400.89 g/mol
Exact Mass400.06
IUPAC NameN-[(4-chlorophenyl)methyl]-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-methylacetamide
SMILESCN(Cc1ccc(Cl)cc1)C(=O)CN1c2cccc3cccc(c23)S1(=O)=O
InChIInChI=1S/C20H17ClN2O3S/c1-22(12-14-8-10-16(21)11-9-14)19(24)13-23-17-6-2-4-15-5-3-7-18(20(15)17)27(23,25)26/h2-11H,12-13H2,1H3
InChIKeyUXKGRGOJAWPLPX-UHFFFAOYSA-N
XLogP3.66
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-[(4-chlorophenyl)methyl]-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-methylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1-benzylpyrazol-4-yl)methyl]-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-methylacetamide
CID 46637923
4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methyl-N-[(4-methylphenyl)methyl]butanamide
CID 92682542
N-[(2,4-dimethylphenyl)methyl]-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-methylacetamide
CID 18196928
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,N-diethylacetamide
CID 4809885
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-ethyl-N-[(3-fluorophenyl)methyl]acetamide
CID 9230690
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 707076
2-[(4-chlorophenyl)methyl-[4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butanoyl]amino]-N-(2-methylpropyl)butanamide
CID 132739849
N-methyl-N-[(4-methylphenyl)methyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 7382240
N-butyl-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-phenylacetamide
CID 43008463
3-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]-propan-2-ylamino]propanoic acid
CID 119206930
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-methyl-N-pyrrolidin-3-ylacetamide;hydrochloride
CID 119552052
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

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-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-methylacetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-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-methylacetamide (CID 31988321) is N-[(4-chlorophenyl)methyl]-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-methylacetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-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-methylacetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-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-methylacetamide is CN(Cc1ccc(Cl)cc1)C(=O)CN1c2cccc3cccc(c23)S1(=O)=O.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-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-methylacetamide?
The InChIKey is UXKGRGOJAWPLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O3S/c1-22(12-14-8-10-16(21)11-9-14)19(24)13-23-17-6-2-4-15-5-3-7-18(20(15)17)27(23,25)26/h2-11H,12-13H2,1H3.
What are the key properties of N-[(4-chlorophenyl)methyl]-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-methylacetamide?
N-[(4-chlorophenyl)methyl]-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-methylacetamide has a molecular weight of 400.89 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-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-methylacetamide is sourced from PubChem (CID 31988321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).