2-(2,3-dimethyl-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide

C21H28N2O3S2 — CID 30224877

IUPAC2-(2,3-dimethyl-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
SMILESCc1ccc(SCCCNC(=O)CN(c2cccc(C)c2C)S(C)(=O)=O)cc1
InChIInChI=1S/C21H28N2O3S2/c1-16-9-11-19(12-10-16)27-14-6-13-22-21(24)15-23(28(4,25)26)20-8-5-7-17(2)18(20)3/h5,7-12H,6,13-15H2,1-4H3,(H,22,24)
InChIKeyOUHWZJYNYGCXMY-UHFFFAOYSA-N
MW420.60 g/mol
LogP3.68
Rot. Bonds9

About 2-(2,3-dimethyl-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide

2-(2,3-dimethyl-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide (PubChem CID 30224877) has the molecular formula C21H28N2O3S2 and a molecular weight of 420.60 g/mol. Its IUPAC name is 2-(2,3-dimethyl-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide.

Molecular Properties

Compound Name2-(2,3-dimethyl-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
PubChem CID30224877
Molecular FormulaC21H28N2O3S2
Molecular Weight420.60 g/mol
Exact Mass420.15
IUPAC Name2-(2,3-dimethyl-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
SMILESCc1ccc(SCCCNC(=O)CN(c2cccc(C)c2C)S(C)(=O)=O)cc1
InChIInChI=1S/C21H28N2O3S2/c1-16-9-11-19(12-10-16)27-14-6-13-22-21(24)15-23(28(4,25)26)20-8-5-7-17(2)18(20)3/h5,7-12H,6,13-15H2,1-4H3,(H,22,24)
InChIKeyOUHWZJYNYGCXMY-UHFFFAOYSA-N
XLogP3.68
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 53.68
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-methylphenyl)sulfanylpropyl]-2-(N-methylsulfonylanilino)acetamide
CID 30217353
N-[2-(4-methylphenyl)sulfanylethyl]-2-[methylsulfonyl(naphthalen-1-yl)amino]acetamide
CID 2283332
2-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 113154047
2-(4-tert-butyl-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30253980
N-[3-(4-methylphenyl)sulfanylpropyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide
CID 30219444
2-(2-ethyl-N-methylsulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide
CID 30219336
2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide
CID 30222610
N-[2-(4-methylphenyl)sulfanylethyl]-2-(N-methylsulfonyl-2-phenoxyanilino)acetamide
CID 30263050
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30248640
2-(4-chloro-N-methylsulfonylanilino)-N-[3-(4-chlorophenyl)sulfanylpropyl]acetamide
CID 30219768
2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 2283290
2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30228198

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethyl-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide?
The IUPAC name of 2-(2,3-dimethyl-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide (CID 30224877) is 2-(2,3-dimethyl-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide.
What is the SMILES notation for 2-(2,3-dimethyl-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide?
The canonical SMILES for 2-(2,3-dimethyl-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide is Cc1ccc(SCCCNC(=O)CN(c2cccc(C)c2C)S(C)(=O)=O)cc1.
What is the InChIKey of 2-(2,3-dimethyl-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide?
The InChIKey is OUHWZJYNYGCXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S2/c1-16-9-11-19(12-10-16)27-14-6-13-22-21(24)15-23(28(4,25)26)20-8-5-7-17(2)18(20)3/h5,7-12H,6,13-15H2,1-4H3,(H,22,24).
What are the key properties of 2-(2,3-dimethyl-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide?
2-(2,3-dimethyl-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide has a molecular weight of 420.60 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethyl-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide is sourced from PubChem (CID 30224877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).