N-(2-chloro-4-nitrophenyl)-2-[2-(dimethylamino)ethylsulfanyl]acetamide

C12H16ClN3O3S — CID 18543578

IUPACN-(2-chloro-4-nitrophenyl)-2-[2-(dimethylamino)ethylsulfanyl]acetamide
SMILESCN(C)CCSCC(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H16ClN3O3S/c1-15(2)5-6-20-8-12(17)14-11-4-3-9(16(18)19)7-10(11)13/h3-4,7H,5-6,8H2,1-2H3,(H,14,17)
InChIKeyPXFVMCWKLVIEBZ-UHFFFAOYSA-N
MW317.80 g/mol
LogP2.48
Rot. Bonds7

About N-(2-chloro-4-nitrophenyl)-2-[2-(dimethylamino)ethylsulfanyl]acetamide

N-(2-chloro-4-nitrophenyl)-2-[2-(dimethylamino)ethylsulfanyl]acetamide (PubChem CID 18543578) has the molecular formula C12H16ClN3O3S and a molecular weight of 317.80 g/mol. Its IUPAC name is N-(2-chloro-4-nitrophenyl)-2-[2-(dimethylamino)ethylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-4-nitrophenyl)-2-[2-(dimethylamino)ethylsulfanyl]acetamide
PubChem CID18543578
Molecular FormulaC12H16ClN3O3S
Molecular Weight317.80 g/mol
Exact Mass317.06
IUPAC NameN-(2-chloro-4-nitrophenyl)-2-[2-(dimethylamino)ethylsulfanyl]acetamide
SMILESCN(C)CCSCC(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H16ClN3O3S/c1-15(2)5-6-20-8-12(17)14-11-4-3-9(16(18)19)7-10(11)13/h3-4,7H,5-6,8H2,1-2H3,(H,14,17)
InChIKeyPXFVMCWKLVIEBZ-UHFFFAOYSA-N
XLogP2.48
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.80
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(2-chloro-4-nitrophenyl)-2-[2-(dimethylamino)ethylsulfanyl]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

N-(2-chloro-4-nitrophenyl)-2-(methylamino)acetamide
CID 43218215
N-(2-chloro-4-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 3442434
N-(2-chloro-4-nitrophenyl)-2-(prop-2-ynylamino)acetamide
CID 78908576
2-(2-aminoethylsulfanyl)-N-(2-methyl-4-nitrophenyl)acetamide
CID 134064971
N-(2-chloro-4-nitrophenyl)-2-[(2-hydroxy-2-methylpropyl)-methylamino]acetamide
CID 111336322
2-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanylacetic acid
CID 112682889
N-(5-chloro-2-methylphenyl)-2-[2-(dimethylamino)ethylsulfanyl]acetamide
CID 134064494
N-(2-chloro-4-nitrophenyl)-4-hydroxypentanamide
CID 79200154
2-(tert-butylamino)-N-(2-chloro-4-nitrophenyl)acetamide
CID 27150066
2-[benzyl(methyl)amino]-N-(2-chloro-4-nitrophenyl)acetamide
CID 8901305
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] carbamimidothioate;hydrochloride
CID 44783895
N-(2-chloro-5-nitrophenyl)-2-(dimethylamino)acetamide
CID 11043415

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-nitrophenyl)-2-[2-(dimethylamino)ethylsulfanyl]acetamide?
The IUPAC name of N-(2-chloro-4-nitrophenyl)-2-[2-(dimethylamino)ethylsulfanyl]acetamide (CID 18543578) is N-(2-chloro-4-nitrophenyl)-2-[2-(dimethylamino)ethylsulfanyl]acetamide.
What is the SMILES notation for N-(2-chloro-4-nitrophenyl)-2-[2-(dimethylamino)ethylsulfanyl]acetamide?
The canonical SMILES for N-(2-chloro-4-nitrophenyl)-2-[2-(dimethylamino)ethylsulfanyl]acetamide is CN(C)CCSCC(=O)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of N-(2-chloro-4-nitrophenyl)-2-[2-(dimethylamino)ethylsulfanyl]acetamide?
The InChIKey is PXFVMCWKLVIEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O3S/c1-15(2)5-6-20-8-12(17)14-11-4-3-9(16(18)19)7-10(11)13/h3-4,7H,5-6,8H2,1-2H3,(H,14,17).
What are the key properties of N-(2-chloro-4-nitrophenyl)-2-[2-(dimethylamino)ethylsulfanyl]acetamide?
N-(2-chloro-4-nitrophenyl)-2-[2-(dimethylamino)ethylsulfanyl]acetamide has a molecular weight of 317.80 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-nitrophenyl)-2-[2-(dimethylamino)ethylsulfanyl]acetamide is sourced from PubChem (CID 18543578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).