2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide

C20H24Cl2N2O3S2 — CID 30223080

IUPAC2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
SMILESCc1c(Cl)cccc1N(CC(=O)NCCCSCc1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C20H24Cl2N2O3S2/c1-15-18(22)5-3-6-19(15)24(29(2,26)27)13-20(25)23-11-4-12-28-14-16-7-9-17(21)10-8-16/h3,5-10H,4,11-14H2,1-2H3,(H,23,25)
InChIKeyWROMRIKGOCJKBP-UHFFFAOYSA-N
MW475.46 g/mol
LogP4.51
Rot. Bonds10

About 2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide

2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide (PubChem CID 30223080) has the molecular formula C20H24Cl2N2O3S2 and a molecular weight of 475.46 g/mol. Its IUPAC name is 2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide.

Molecular Properties

Compound Name2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
PubChem CID30223080
Molecular FormulaC20H24Cl2N2O3S2
Molecular Weight475.46 g/mol
Exact Mass474.06
IUPAC Name2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
SMILESCc1c(Cl)cccc1N(CC(=O)NCCCSCc1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C20H24Cl2N2O3S2/c1-15-18(22)5-3-6-19(15)24(29(2,26)27)13-20(25)23-11-4-12-28-14-16-7-9-17(21)10-8-16/h3,5-10H,4,11-14H2,1-2H3,(H,23,25)
InChIKeyWROMRIKGOCJKBP-UHFFFAOYSA-N
XLogP4.51
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.46
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-2-(2,3-dichloro-N-methylsulfonylanilino)acetamide
CID 30225921
2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 51342896
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 43894911
2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 51343696
N-(3-benzylsulfanylpropyl)-2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetamide
CID 30222620
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-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30216838
2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-(4-fluorophenyl)propyl]acetamide
CID 30223013
2-(2-fluoro-N-methylsulfonylanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 30221731
2-(4-bromo-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30219983
N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 43897342

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide?
The IUPAC name of 2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide (CID 30223080) is 2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide.
What is the SMILES notation for 2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide?
The canonical SMILES for 2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide is Cc1c(Cl)cccc1N(CC(=O)NCCCSCc1ccc(Cl)cc1)S(C)(=O)=O.
What is the InChIKey of 2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide?
The InChIKey is WROMRIKGOCJKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N2O3S2/c1-15-18(22)5-3-6-19(15)24(29(2,26)27)13-20(25)23-11-4-12-28-14-16-7-9-17(21)10-8-16/h3,5-10H,4,11-14H2,1-2H3,(H,23,25).
What are the key properties of 2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide?
2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide has a molecular weight of 475.46 g/mol, XLogP of 4.51, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide is sourced from PubChem (CID 30223080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).