N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-2-(2,3-dichloro-N-methylsulfonylanilino)acetamide

C19H21Cl3N2O3S2 — CID 30225921

IUPACN-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-2-(2,3-dichloro-N-methylsulfonylanilino)acetamide
SMILESCS(=O)(=O)N(CC(=O)NCCCSCc1ccc(Cl)cc1)c1cccc(Cl)c1Cl
InChIInChI=1S/C19H21Cl3N2O3S2/c1-29(26,27)24(17-5-2-4-16(21)19(17)22)12-18(25)23-10-3-11-28-13-14-6-8-15(20)9-7-14/h2,4-9H,3,10-13H2,1H3,(H,23,25)
InChIKeyZHJKRFNJVDEKQR-UHFFFAOYSA-N
MW495.88 g/mol
LogP4.85
Rot. Bonds10

About N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-2-(2,3-dichloro-N-methylsulfonylanilino)acetamide

N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-2-(2,3-dichloro-N-methylsulfonylanilino)acetamide (PubChem CID 30225921) has the molecular formula C19H21Cl3N2O3S2 and a molecular weight of 495.88 g/mol. Its IUPAC name is N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-2-(2,3-dichloro-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-2-(2,3-dichloro-N-methylsulfonylanilino)acetamide
PubChem CID30225921
Molecular FormulaC19H21Cl3N2O3S2
Molecular Weight495.88 g/mol
Exact Mass494.01
IUPAC NameN-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-2-(2,3-dichloro-N-methylsulfonylanilino)acetamide
SMILESCS(=O)(=O)N(CC(=O)NCCCSCc1ccc(Cl)cc1)c1cccc(Cl)c1Cl
InChIInChI=1S/C19H21Cl3N2O3S2/c1-29(26,27)24(17-5-2-4-16(21)19(17)22)12-18(25)23-10-3-11-28-13-14-6-8-15(20)9-7-14/h2,4-9H,3,10-13H2,1H3,(H,23,25)
InChIKeyZHJKRFNJVDEKQR-UHFFFAOYSA-N
XLogP4.85
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.88
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-2-(2,3-dichloro-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

2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30223080
2-(2-chloro-N-methylsulfonylanilino)-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30219561
2-(3-chloro-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30219674
N-(3-benzylsulfanylpropyl)-2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetamide
CID 30222620
N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 43897342
2-(4-bromo-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30219983
2-(2-fluoro-N-methylsulfonylanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 30221731
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 43894911
N-(3-benzylsulfanylpropyl)-2-(2-bromo-N-methylsulfonylanilino)acetamide
CID 30223972
2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 51342896
2-(2-bromo-N-methylsulfonylanilino)-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30223990
4-[[2-[3-[(4-chlorophenyl)methylsulfanyl]propylamino]-2-oxoethyl]-methylsulfonylamino]-N,N-dimethylbenzamide
CID 30301308

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-2-(2,3-dichloro-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-2-(2,3-dichloro-N-methylsulfonylanilino)acetamide (CID 30225921) is N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-2-(2,3-dichloro-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-2-(2,3-dichloro-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-2-(2,3-dichloro-N-methylsulfonylanilino)acetamide is CS(=O)(=O)N(CC(=O)NCCCSCc1ccc(Cl)cc1)c1cccc(Cl)c1Cl.
What is the InChIKey of N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-2-(2,3-dichloro-N-methylsulfonylanilino)acetamide?
The InChIKey is ZHJKRFNJVDEKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl3N2O3S2/c1-29(26,27)24(17-5-2-4-16(21)19(17)22)12-18(25)23-10-3-11-28-13-14-6-8-15(20)9-7-14/h2,4-9H,3,10-13H2,1H3,(H,23,25).
What are the key properties of N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-2-(2,3-dichloro-N-methylsulfonylanilino)acetamide?
N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-2-(2,3-dichloro-N-methylsulfonylanilino)acetamide has a molecular weight of 495.88 g/mol, XLogP of 4.85, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-2-(2,3-dichloro-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 30225921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).