2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide

C20H25ClN2O3S2 — CID 51342896

IUPAC2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
SMILESCc1ccc(CSCCNC(=O)CN(c2cccc(Cl)c2C)S(C)(=O)=O)cc1
InChIInChI=1S/C20H25ClN2O3S2/c1-15-7-9-17(10-8-15)14-27-12-11-22-20(24)13-23(28(3,25)26)19-6-4-5-18(21)16(19)2/h4-10H,11-14H2,1-3H3,(H,22,24)
InChIKeyBYXLGPHBXRANMY-UHFFFAOYSA-N
MW441.02 g/mol
LogP3.77
Rot. Bonds9

About 2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide

2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide (PubChem CID 51342896) has the molecular formula C20H25ClN2O3S2 and a molecular weight of 441.02 g/mol. Its IUPAC name is 2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide.

Molecular Properties

Compound Name2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
PubChem CID51342896
Molecular FormulaC20H25ClN2O3S2
Molecular Weight441.02 g/mol
Exact Mass440.10
IUPAC Name2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
SMILESCc1ccc(CSCCNC(=O)CN(c2cccc(Cl)c2C)S(C)(=O)=O)cc1
InChIInChI=1S/C20H25ClN2O3S2/c1-15-7-9-17(10-8-15)14-27-12-11-22-20(24)13-23(28(3,25)26)19-6-4-5-18(21)16(19)2/h4-10H,11-14H2,1-3H3,(H,22,24)
InChIKeyBYXLGPHBXRANMY-UHFFFAOYSA-N
XLogP3.77
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.02
LogP ≤ 53.77
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

2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30223080
2-(2-methoxy-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 2286242
2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 51343696
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 43894911
2-(4-methyl-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 2292030
N-(3-benzylsulfanylpropyl)-2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30216838
2-(3,5-dichloro-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 2289046
N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-2-(2,3-dichloro-N-methylsulfonylanilino)acetamide
CID 30225921
2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 51343695
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide
CID 30263555
2-(4-bromo-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 51342685
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2-fluoro-N-methylsulfonylanilino)acetamide
CID 126033516

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide?
The IUPAC name of 2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide (CID 51342896) is 2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide.
What is the SMILES notation for 2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide?
The canonical SMILES for 2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide is Cc1ccc(CSCCNC(=O)CN(c2cccc(Cl)c2C)S(C)(=O)=O)cc1.
What is the InChIKey of 2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide?
The InChIKey is BYXLGPHBXRANMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O3S2/c1-15-7-9-17(10-8-15)14-27-12-11-22-20(24)13-23(28(3,25)26)19-6-4-5-18(21)16(19)2/h4-10H,11-14H2,1-3H3,(H,22,24).
What are the key properties of 2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide?
2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide has a molecular weight of 441.02 g/mol, XLogP of 3.77, 9 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-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide is sourced from PubChem (CID 51342896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).