2-(3-chloro-N-methylsulfonylanilino)-N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]acetamide

C19H22ClFN2O3S2 — CID 30219675

IUPAC2-(3-chloro-N-methylsulfonylanilino)-N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]acetamide
SMILESCS(=O)(=O)N(CC(=O)NCCCSCc1ccccc1F)c1cccc(Cl)c1
InChIInChI=1S/C19H22ClFN2O3S2/c1-28(25,26)23(17-8-4-7-16(20)12-17)13-19(24)22-10-5-11-27-14-15-6-2-3-9-18(15)21/h2-4,6-9,12H,5,10-11,13-14H2,1H3,(H,22,24)
InChIKeyWDULFYOFDBOKEX-UHFFFAOYSA-N
MW444.98 g/mol
LogP3.68
Rot. Bonds10

About 2-(3-chloro-N-methylsulfonylanilino)-N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]acetamide

2-(3-chloro-N-methylsulfonylanilino)-N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]acetamide (PubChem CID 30219675) has the molecular formula C19H22ClFN2O3S2 and a molecular weight of 444.98 g/mol. Its IUPAC name is 2-(3-chloro-N-methylsulfonylanilino)-N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]acetamide.

Molecular Properties

Compound Name2-(3-chloro-N-methylsulfonylanilino)-N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]acetamide
PubChem CID30219675
Molecular FormulaC19H22ClFN2O3S2
Molecular Weight444.98 g/mol
Exact Mass444.07
IUPAC Name2-(3-chloro-N-methylsulfonylanilino)-N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]acetamide
SMILESCS(=O)(=O)N(CC(=O)NCCCSCc1ccccc1F)c1cccc(Cl)c1
InChIInChI=1S/C19H22ClFN2O3S2/c1-28(25,26)23(17-8-4-7-16(20)12-17)13-19(24)22-10-5-11-27-14-15-6-2-3-9-18(15)21/h2-4,6-9,12H,5,10-11,13-14H2,1H3,(H,22,24)
InChIKeyWDULFYOFDBOKEX-UHFFFAOYSA-N
XLogP3.68
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.98
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3-chloro-N-methylsulfonylanilino)-N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]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-(3-chloro-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30219674
N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide
CID 30219454
2-(3-methyl-N-methylsulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30217871
N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(4-fluoro-N-methylsulfonylanilino)acetamide
CID 30221954
2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 43896104
2-(3-methoxy-N-methylsulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30220090
N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 43897340
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide
CID 30245927
N-(3-benzylsulfanylpropyl)-2-(N-methylsulfonylanilino)acetamide
CID 30217365
2-(2-chloro-N-methylsulfonylanilino)-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30219561
2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 43896531
2-(2-bromo-N-methylsulfonylanilino)-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30223990

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-N-methylsulfonylanilino)-N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]acetamide?
The IUPAC name of 2-(3-chloro-N-methylsulfonylanilino)-N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]acetamide (CID 30219675) is 2-(3-chloro-N-methylsulfonylanilino)-N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]acetamide.
What is the SMILES notation for 2-(3-chloro-N-methylsulfonylanilino)-N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]acetamide?
The canonical SMILES for 2-(3-chloro-N-methylsulfonylanilino)-N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]acetamide is CS(=O)(=O)N(CC(=O)NCCCSCc1ccccc1F)c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chloro-N-methylsulfonylanilino)-N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]acetamide?
The InChIKey is WDULFYOFDBOKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN2O3S2/c1-28(25,26)23(17-8-4-7-16(20)12-17)13-19(24)22-10-5-11-27-14-15-6-2-3-9-18(15)21/h2-4,6-9,12H,5,10-11,13-14H2,1H3,(H,22,24).
What are the key properties of 2-(3-chloro-N-methylsulfonylanilino)-N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]acetamide?
2-(3-chloro-N-methylsulfonylanilino)-N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]acetamide has a molecular weight of 444.98 g/mol, XLogP of 3.68, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-N-methylsulfonylanilino)-N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]acetamide is sourced from PubChem (CID 30219675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).