2-(2-amino-5-methylphenyl)sulfanyl-N-(4-chloro-1,1-dioxothiolan-3-yl)acetamide

C13H17ClN2O3S2 — CID 79128788

IUPAC2-(2-amino-5-methylphenyl)sulfanyl-N-(4-chloro-1,1-dioxothiolan-3-yl)acetamide
SMILESCc1ccc(N)c(SCC(=O)NC2CS(=O)(=O)CC2Cl)c1
InChIInChI=1S/C13H17ClN2O3S2/c1-8-2-3-10(15)12(4-8)20-5-13(17)16-11-7-21(18,19)6-9(11)14/h2-4,9,11H,5-7,15H2,1H3,(H,16,17)
InChIKeyRHKRNTQWKDIKGO-UHFFFAOYSA-N
MW348.88 g/mol
LogP1.19
Rot. Bonds4

About 2-(2-amino-5-methylphenyl)sulfanyl-N-(4-chloro-1,1-dioxothiolan-3-yl)acetamide

2-(2-amino-5-methylphenyl)sulfanyl-N-(4-chloro-1,1-dioxothiolan-3-yl)acetamide (PubChem CID 79128788) has the molecular formula C13H17ClN2O3S2 and a molecular weight of 348.88 g/mol. Its IUPAC name is 2-(2-amino-5-methylphenyl)sulfanyl-N-(4-chloro-1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-(2-amino-5-methylphenyl)sulfanyl-N-(4-chloro-1,1-dioxothiolan-3-yl)acetamide
PubChem CID79128788
Molecular FormulaC13H17ClN2O3S2
Molecular Weight348.88 g/mol
Exact Mass348.04
IUPAC Name2-(2-amino-5-methylphenyl)sulfanyl-N-(4-chloro-1,1-dioxothiolan-3-yl)acetamide
SMILESCc1ccc(N)c(SCC(=O)NC2CS(=O)(=O)CC2Cl)c1
InChIInChI=1S/C13H17ClN2O3S2/c1-8-2-3-10(15)12(4-8)20-5-13(17)16-11-7-21(18,19)6-9(11)14/h2-4,9,11H,5-7,15H2,1H3,(H,16,17)
InChIKeyRHKRNTQWKDIKGO-UHFFFAOYSA-N
XLogP1.19
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.88
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-(2-amino-5-methylphenyl)sulfanyl-N-(4-chloro-1,1-dioxothiolan-3-yl)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-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(2,4-dimethylphenyl)sulfanylacetamide
CID 8786852
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-(4-chloro-1,1-dioxothiolan-3-yl)acetamide
CID 78909890
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(2,6-dichlorophenyl)sulfanylacetamide
CID 8621441
N-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)propanamide
CID 115338863
2-(2-amino-5-methylphenyl)sulfanyl-N-ethylacetamide
CID 79142549
2-(2-amino-5-methylphenyl)sulfanyl-N-tert-butylacetamide
CID 79142290
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)acetamide
CID 11925936
2-(2-amino-5-methylphenyl)sulfanyl-N-(2-chloro-4-methylphenyl)acetamide
CID 79127095
2-(2-amino-5-methylphenyl)sulfanyl-N-(2-methylsulfanylphenyl)acetamide
CID 79126919
2-(2-amino-5-methylphenyl)sulfanylacetamide
CID 79142056
2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-1,1-dioxothiolan-3-yl)acetamide
CID 63315384
2-[2-[(4-chloro-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43091339

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-methylphenyl)sulfanyl-N-(4-chloro-1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-(2-amino-5-methylphenyl)sulfanyl-N-(4-chloro-1,1-dioxothiolan-3-yl)acetamide (CID 79128788) is 2-(2-amino-5-methylphenyl)sulfanyl-N-(4-chloro-1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-(2-amino-5-methylphenyl)sulfanyl-N-(4-chloro-1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-(2-amino-5-methylphenyl)sulfanyl-N-(4-chloro-1,1-dioxothiolan-3-yl)acetamide is Cc1ccc(N)c(SCC(=O)NC2CS(=O)(=O)CC2Cl)c1.
What is the InChIKey of 2-(2-amino-5-methylphenyl)sulfanyl-N-(4-chloro-1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is RHKRNTQWKDIKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3S2/c1-8-2-3-10(15)12(4-8)20-5-13(17)16-11-7-21(18,19)6-9(11)14/h2-4,9,11H,5-7,15H2,1H3,(H,16,17).
What are the key properties of 2-(2-amino-5-methylphenyl)sulfanyl-N-(4-chloro-1,1-dioxothiolan-3-yl)acetamide?
2-(2-amino-5-methylphenyl)sulfanyl-N-(4-chloro-1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 348.88 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-methylphenyl)sulfanyl-N-(4-chloro-1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 79128788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).