2-(2-bromo-3-methylsulfonylanilino)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide

C18H19BrCl2N2O3S2 — CID 22305027

IUPAC2-(2-bromo-3-methylsulfonylanilino)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide
SMILESCS(=O)(=O)c1cccc(NCC(=O)NCCSCc2ccc(Cl)cc2Cl)c1Br
InChIInChI=1S/C18H19BrCl2N2O3S2/c1-28(25,26)16-4-2-3-15(18(16)19)23-10-17(24)22-7-8-27-11-12-5-6-13(20)9-14(12)21/h2-6,9,23H,7-8,10-11H2,1H3,(H,22,24)
InChIKeyLXKAVPOFKCMKSZ-UHFFFAOYSA-N
MW526.31 g/mol
LogP4.62
Rot. Bonds9

About 2-(2-bromo-3-methylsulfonylanilino)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide

2-(2-bromo-3-methylsulfonylanilino)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide (PubChem CID 22305027) has the molecular formula C18H19BrCl2N2O3S2 and a molecular weight of 526.31 g/mol. Its IUPAC name is 2-(2-bromo-3-methylsulfonylanilino)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide.

Molecular Properties

Compound Name2-(2-bromo-3-methylsulfonylanilino)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide
PubChem CID22305027
Molecular FormulaC18H19BrCl2N2O3S2
Molecular Weight526.31 g/mol
Exact Mass523.94
IUPAC Name2-(2-bromo-3-methylsulfonylanilino)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide
SMILESCS(=O)(=O)c1cccc(NCC(=O)NCCSCc2ccc(Cl)cc2Cl)c1Br
InChIInChI=1S/C18H19BrCl2N2O3S2/c1-28(25,26)16-4-2-3-15(18(16)19)23-10-17(24)22-7-8-27-11-12-5-6-13(20)9-14(12)21/h2-6,9,23H,7-8,10-11H2,1H3,(H,22,24)
InChIKeyLXKAVPOFKCMKSZ-UHFFFAOYSA-N
XLogP4.62
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.31
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(benzenesulfonyl)-2,3-dichloroanilino]-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 22305039
N-[(2,4-dichlorophenyl)methyl]-2-(2-methylsulfonylanilino)acetamide
CID 22304575
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-ethylphenyl)acetamide
CID 100554672
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonylanilino)propanamide
CID 2914504
2-(4-chlorophenoxy)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 2290637
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(2-nitrophenyl)acetamide
CID 126180632
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-[dimethylsulfamoyl(methyl)amino]benzamide
CID 18891232
(2R)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3-methylphenoxy)butanamide
CID 28635218
N-[2-(2,4-dichlorophenyl)ethyl]-2-(2,6-difluoroanilino)acetamide
CID 109007030
N-(2-benzylsulfanylethyl)-3-(2,4-dichlorophenyl)propanamide
CID 100605659
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]cyclopentanecarboxamide
CID 100621291
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2,4-dimethylbenzamide
CID 100601656

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-3-methylsulfonylanilino)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide?
The IUPAC name of 2-(2-bromo-3-methylsulfonylanilino)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide (CID 22305027) is 2-(2-bromo-3-methylsulfonylanilino)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide.
What is the SMILES notation for 2-(2-bromo-3-methylsulfonylanilino)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide?
The canonical SMILES for 2-(2-bromo-3-methylsulfonylanilino)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide is CS(=O)(=O)c1cccc(NCC(=O)NCCSCc2ccc(Cl)cc2Cl)c1Br.
What is the InChIKey of 2-(2-bromo-3-methylsulfonylanilino)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide?
The InChIKey is LXKAVPOFKCMKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrCl2N2O3S2/c1-28(25,26)16-4-2-3-15(18(16)19)23-10-17(24)22-7-8-27-11-12-5-6-13(20)9-14(12)21/h2-6,9,23H,7-8,10-11H2,1H3,(H,22,24).
What are the key properties of 2-(2-bromo-3-methylsulfonylanilino)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide?
2-(2-bromo-3-methylsulfonylanilino)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide has a molecular weight of 526.31 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-3-methylsulfonylanilino)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide is sourced from PubChem (CID 22305027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).