N-(3-benzylsulfanylpropyl)-2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetamide

C20H25ClN2O3S2 — CID 30222620

IUPACN-(3-benzylsulfanylpropyl)-2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetamide
SMILESCc1cc(Cl)ccc1N(CC(=O)NCCCSCc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C20H25ClN2O3S2/c1-16-13-18(21)9-10-19(16)23(28(2,25)26)14-20(24)22-11-6-12-27-15-17-7-4-3-5-8-17/h3-5,7-10,13H,6,11-12,14-15H2,1-2H3,(H,22,24)
InChIKeyFEHBKBHZQMAXRM-UHFFFAOYSA-N
MW441.02 g/mol
LogP3.85
Rot. Bonds10

About N-(3-benzylsulfanylpropyl)-2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetamide

N-(3-benzylsulfanylpropyl)-2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetamide (PubChem CID 30222620) has the molecular formula C20H25ClN2O3S2 and a molecular weight of 441.02 g/mol. Its IUPAC name is N-(3-benzylsulfanylpropyl)-2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-(3-benzylsulfanylpropyl)-2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetamide
PubChem CID30222620
Molecular FormulaC20H25ClN2O3S2
Molecular Weight441.02 g/mol
Exact Mass440.10
IUPAC NameN-(3-benzylsulfanylpropyl)-2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetamide
SMILESCc1cc(Cl)ccc1N(CC(=O)NCCCSCc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C20H25ClN2O3S2/c1-16-13-18(21)9-10-19(16)23(28(2,25)26)14-20(24)22-11-6-12-27-15-17-7-4-3-5-8-17/h3-5,7-10,13H,6,11-12,14-15H2,1-2H3,(H,22,24)
InChIKeyFEHBKBHZQMAXRM-UHFFFAOYSA-N
XLogP3.85
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.02
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(3-benzylsulfanylpropyl)-2-(4-chloro-2-methyl-N-methylsulfonylanilino)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-benzylsulfanylethyl)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetamide
CID 51342885
2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide
CID 30222610
2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)acetamide
CID 3700532
2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 126034408
N-(3-benzylsulfanylpropyl)-2-(2-bromo-N-methylsulfonylanilino)acetamide
CID 30223972
2-(2-chloro-N-methylsulfonylanilino)-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30219561
2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30223080
2-(3-chloro-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30219674
2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide
CID 2281691
2-(2-bromo-N-methylsulfonylanilino)-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30223990
N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-2-(2,3-dichloro-N-methylsulfonylanilino)acetamide
CID 30225921
2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30206601

Frequently Asked Questions

What is the IUPAC name of N-(3-benzylsulfanylpropyl)-2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-(3-benzylsulfanylpropyl)-2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetamide (CID 30222620) is N-(3-benzylsulfanylpropyl)-2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-(3-benzylsulfanylpropyl)-2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-(3-benzylsulfanylpropyl)-2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetamide is Cc1cc(Cl)ccc1N(CC(=O)NCCCSCc1ccccc1)S(C)(=O)=O.
What is the InChIKey of N-(3-benzylsulfanylpropyl)-2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetamide?
The InChIKey is FEHBKBHZQMAXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O3S2/c1-16-13-18(21)9-10-19(16)23(28(2,25)26)14-20(24)22-11-6-12-27-15-17-7-4-3-5-8-17/h3-5,7-10,13H,6,11-12,14-15H2,1-2H3,(H,22,24).
What are the key properties of N-(3-benzylsulfanylpropyl)-2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetamide?
N-(3-benzylsulfanylpropyl)-2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetamide has a molecular weight of 441.02 g/mol, XLogP of 3.85, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzylsulfanylpropyl)-2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 30222620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).