2-(8-chloronaphthalen-1-yl)sulfanyl-N-methyl-N-[(2-nitrophenyl)methyl]acetamide

C20H17ClN2O3S — CID 39141553

IUPAC2-(8-chloronaphthalen-1-yl)sulfanyl-N-methyl-N-[(2-nitrophenyl)methyl]acetamide
SMILESCN(Cc1ccccc1[N+](=O)[O-])C(=O)CSc1cccc2cccc(Cl)c12
InChIInChI=1S/C20H17ClN2O3S/c1-22(12-15-6-2-3-10-17(15)23(25)26)19(24)13-27-18-11-5-8-14-7-4-9-16(21)20(14)18/h2-11H,12-13H2,1H3
InChIKeyLRBYXIXQXNPNMB-UHFFFAOYSA-N
MW400.89 g/mol
LogP5.15
Rot. Bonds6

About 2-(8-chloronaphthalen-1-yl)sulfanyl-N-methyl-N-[(2-nitrophenyl)methyl]acetamide

2-(8-chloronaphthalen-1-yl)sulfanyl-N-methyl-N-[(2-nitrophenyl)methyl]acetamide (PubChem CID 39141553) has the molecular formula C20H17ClN2O3S and a molecular weight of 400.89 g/mol. Its IUPAC name is 2-(8-chloronaphthalen-1-yl)sulfanyl-N-methyl-N-[(2-nitrophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(8-chloronaphthalen-1-yl)sulfanyl-N-methyl-N-[(2-nitrophenyl)methyl]acetamide
PubChem CID39141553
Molecular FormulaC20H17ClN2O3S
Molecular Weight400.89 g/mol
Exact Mass400.06
IUPAC Name2-(8-chloronaphthalen-1-yl)sulfanyl-N-methyl-N-[(2-nitrophenyl)methyl]acetamide
SMILESCN(Cc1ccccc1[N+](=O)[O-])C(=O)CSc1cccc2cccc(Cl)c12
InChIInChI=1S/C20H17ClN2O3S/c1-22(12-15-6-2-3-10-17(15)23(25)26)19(24)13-27-18-11-5-8-14-7-4-9-16(21)20(14)18/h2-11H,12-13H2,1H3
InChIKeyLRBYXIXQXNPNMB-UHFFFAOYSA-N
XLogP5.15
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.89
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(8-chloronaphthalen-1-yl)sulfanyl-N-methyl-N-[(2-nitrophenyl)methyl]acetamide 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

2-(8-chloronaphthalen-1-yl)sulfanyl-N,N-dimethylacetamide
CID 78784198
2-[2-[methyl-[(2-nitrophenyl)methyl]amino]-2-oxoethyl]sulfanylacetic acid
CID 115586778
N-[(2-chlorophenyl)methyl]-2-(2-chlorophenyl)sulfanyl-N-methylacetamide
CID 112790303
N-[(2,3-dichlorophenyl)methyl]-N-methyl-2-(4-nitrophenyl)sulfanylacetamide
CID 26731366
2-(2-chlorophenyl)sulfanyl-N-[(2-fluorophenyl)methyl]-N-methylacetamide
CID 112789832
N-[(2,3-dichlorophenyl)methyl]-N-methyl-2-naphthalen-2-ylsulfanylacetamide
CID 7965506
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-methyl-N-[(2-nitrophenyl)methyl]acetamide
CID 46412703
N-methyl-N-[(2-nitrophenyl)methyl]-3-(4-propan-2-ylphenyl)propanamide
CID 112832707
4-hydroxy-N-methyl-N-[(2-nitrophenyl)methyl]pentanamide
CID 79200307
N-methyl-N-[(2-nitrophenyl)methyl]-2-propan-2-yloxyacetamide
CID 112686813
N-[(2-chlorophenyl)methyl]-N-methyl-2-naphthalen-2-ylsulfanylacetamide
CID 7535734
N-methyl-N-[(2-nitrophenyl)methyl]-3-(propan-2-ylamino)propanamide
CID 60945755

Frequently Asked Questions

What is the IUPAC name of 2-(8-chloronaphthalen-1-yl)sulfanyl-N-methyl-N-[(2-nitrophenyl)methyl]acetamide?
The IUPAC name of 2-(8-chloronaphthalen-1-yl)sulfanyl-N-methyl-N-[(2-nitrophenyl)methyl]acetamide (CID 39141553) is 2-(8-chloronaphthalen-1-yl)sulfanyl-N-methyl-N-[(2-nitrophenyl)methyl]acetamide.
What is the SMILES notation for 2-(8-chloronaphthalen-1-yl)sulfanyl-N-methyl-N-[(2-nitrophenyl)methyl]acetamide?
The canonical SMILES for 2-(8-chloronaphthalen-1-yl)sulfanyl-N-methyl-N-[(2-nitrophenyl)methyl]acetamide is CN(Cc1ccccc1[N+](=O)[O-])C(=O)CSc1cccc2cccc(Cl)c12.
What is the InChIKey of 2-(8-chloronaphthalen-1-yl)sulfanyl-N-methyl-N-[(2-nitrophenyl)methyl]acetamide?
The InChIKey is LRBYXIXQXNPNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O3S/c1-22(12-15-6-2-3-10-17(15)23(25)26)19(24)13-27-18-11-5-8-14-7-4-9-16(21)20(14)18/h2-11H,12-13H2,1H3.
What are the key properties of 2-(8-chloronaphthalen-1-yl)sulfanyl-N-methyl-N-[(2-nitrophenyl)methyl]acetamide?
2-(8-chloronaphthalen-1-yl)sulfanyl-N-methyl-N-[(2-nitrophenyl)methyl]acetamide has a molecular weight of 400.89 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-chloronaphthalen-1-yl)sulfanyl-N-methyl-N-[(2-nitrophenyl)methyl]acetamide is sourced from PubChem (CID 39141553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).