2-acetamido-N-(2-tert-butylsulfanylethyl)-2-(4-methylsulfonylphenyl)propanamide

C18H28N2O4S2 — CID 146091055

IUPAC2-acetamido-N-(2-tert-butylsulfanylethyl)-2-(4-methylsulfonylphenyl)propanamide
SMILESCC(=O)NC(C)(C(=O)NCCSC(C)(C)C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H28N2O4S2/c1-13(21)20-18(5,16(22)19-11-12-25-17(2,3)4)14-7-9-15(10-8-14)26(6,23)24/h7-10H,11-12H2,1-6H3,(H,19,22)(H,20,21)
InChIKeyCVVBLTIKEMXROY-UHFFFAOYSA-N
MW400.57 g/mol
LogP2.09
Rot. Bonds7

About 2-acetamido-N-(2-tert-butylsulfanylethyl)-2-(4-methylsulfonylphenyl)propanamide

2-acetamido-N-(2-tert-butylsulfanylethyl)-2-(4-methylsulfonylphenyl)propanamide (PubChem CID 146091055) has the molecular formula C18H28N2O4S2 and a molecular weight of 400.57 g/mol. Its IUPAC name is 2-acetamido-N-(2-tert-butylsulfanylethyl)-2-(4-methylsulfonylphenyl)propanamide.

Molecular Properties

Compound Name2-acetamido-N-(2-tert-butylsulfanylethyl)-2-(4-methylsulfonylphenyl)propanamide
PubChem CID146091055
Molecular FormulaC18H28N2O4S2
Molecular Weight400.57 g/mol
Exact Mass400.15
IUPAC Name2-acetamido-N-(2-tert-butylsulfanylethyl)-2-(4-methylsulfonylphenyl)propanamide
SMILESCC(=O)NC(C)(C(=O)NCCSC(C)(C)C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H28N2O4S2/c1-13(21)20-18(5,16(22)19-11-12-25-17(2,3)4)14-7-9-15(10-8-14)26(6,23)24/h7-10H,11-12H2,1-6H3,(H,19,22)(H,20,21)
InChIKeyCVVBLTIKEMXROY-UHFFFAOYSA-N
XLogP2.09
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 52.09
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-acetamido-N-[2-(N-ethyl-2-methylanilino)ethyl]-2-(4-methylsulfonylphenyl)propanamide
CID 119037220
2-(2-methoxyethylamino)-2-(4-methylsulfonylphenyl)propanamide
CID 62541894
ethyl 2-(4-methylsulfonylphenyl)-2-(propylamino)propanoate
CID 60796388
N-[2-[(4-methylsulfonylphenyl)sulfonylamino]ethyl]acetamide
CID 110759438
1-tert-butyl-4-methylsulfonylbenzene;ethane
CID 144874881
(2R)-N-(2-tert-butylsulfanylethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 100623528
1-amino-2-(4-methylsulfonylphenyl)propan-2-ol
CID 62773186
2-chloro-2,2-difluoro-N-[2-(4-methylsulfonylphenyl)ethyl]acetamide
CID 91661460
N-(2-tert-butylsulfanylethyl)-4-methylsulfanylbenzenesulfonamide
CID 2231398
3-amino-3-(4-methylsulfonylphenyl)butanoic acid
CID 64664945
1-(1,1-difluoroethyl)-4-methylsulfonylbenzene
CID 116841572
N-(2-tert-butylsulfanylethyl)-2-(2-chloro-N-methylsulfonylanilino)acetamide
CID 2290460

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-(2-tert-butylsulfanylethyl)-2-(4-methylsulfonylphenyl)propanamide?
The IUPAC name of 2-acetamido-N-(2-tert-butylsulfanylethyl)-2-(4-methylsulfonylphenyl)propanamide (CID 146091055) is 2-acetamido-N-(2-tert-butylsulfanylethyl)-2-(4-methylsulfonylphenyl)propanamide.
What is the SMILES notation for 2-acetamido-N-(2-tert-butylsulfanylethyl)-2-(4-methylsulfonylphenyl)propanamide?
The canonical SMILES for 2-acetamido-N-(2-tert-butylsulfanylethyl)-2-(4-methylsulfonylphenyl)propanamide is CC(=O)NC(C)(C(=O)NCCSC(C)(C)C)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-acetamido-N-(2-tert-butylsulfanylethyl)-2-(4-methylsulfonylphenyl)propanamide?
The InChIKey is CVVBLTIKEMXROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4S2/c1-13(21)20-18(5,16(22)19-11-12-25-17(2,3)4)14-7-9-15(10-8-14)26(6,23)24/h7-10H,11-12H2,1-6H3,(H,19,22)(H,20,21).
What are the key properties of 2-acetamido-N-(2-tert-butylsulfanylethyl)-2-(4-methylsulfonylphenyl)propanamide?
2-acetamido-N-(2-tert-butylsulfanylethyl)-2-(4-methylsulfonylphenyl)propanamide has a molecular weight of 400.57 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-(2-tert-butylsulfanylethyl)-2-(4-methylsulfonylphenyl)propanamide is sourced from PubChem (CID 146091055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).