2-(3-acetyl-N-methylsulfonylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide

C25H33N3O4S — CID 43898524

IUPAC2-(3-acetyl-N-methylsulfonylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
SMILESCC(=O)c1cccc(N(CC(=O)NC(C)c2ccc(N3CCC(C)CC3)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C25H33N3O4S/c1-18-12-14-27(15-13-18)23-10-8-21(9-11-23)19(2)26-25(30)17-28(33(4,31)32)24-7-5-6-22(16-24)20(3)29/h5-11,16,18-19H,12-15,17H2,1-4H3,(H,26,30)
InChIKeyKDTZILQQEXVQQW-UHFFFAOYSA-N
MW471.62 g/mol
LogP3.77
Rot. Bonds8

About 2-(3-acetyl-N-methylsulfonylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide

2-(3-acetyl-N-methylsulfonylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide (PubChem CID 43898524) has the molecular formula C25H33N3O4S and a molecular weight of 471.62 g/mol. Its IUPAC name is 2-(3-acetyl-N-methylsulfonylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-(3-acetyl-N-methylsulfonylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
PubChem CID43898524
Molecular FormulaC25H33N3O4S
Molecular Weight471.62 g/mol
Exact Mass471.22
IUPAC Name2-(3-acetyl-N-methylsulfonylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
SMILESCC(=O)c1cccc(N(CC(=O)NC(C)c2ccc(N3CCC(C)CC3)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C25H33N3O4S/c1-18-12-14-27(15-13-18)23-10-8-21(9-11-23)19(2)26-25(30)17-28(33(4,31)32)24-7-5-6-22(16-24)20(3)29/h5-11,16,18-19H,12-15,17H2,1-4H3,(H,26,30)
InChIKeyKDTZILQQEXVQQW-UHFFFAOYSA-N
XLogP3.77
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-(3-fluoro-N-methylsulfonylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43897921
N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-(N-methylsulfonylanilino)acetamide
CID 30217444
2-(4-ethoxy-N-methylsulfonylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43895634
2-(3-acetyl-N-methylsulfonylanilino)-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 43904897
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide
CID 43895333
2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43897891
2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43897652
2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 100736246
2-(3-acetyl-N-methylsulfonylanilino)-N-(2-methylpropyl)acetamide
CID 3917136
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43893208
2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43893750
2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43894049

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-N-methylsulfonylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide?
The IUPAC name of 2-(3-acetyl-N-methylsulfonylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide (CID 43898524) is 2-(3-acetyl-N-methylsulfonylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide.
What is the SMILES notation for 2-(3-acetyl-N-methylsulfonylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide?
The canonical SMILES for 2-(3-acetyl-N-methylsulfonylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide is CC(=O)c1cccc(N(CC(=O)NC(C)c2ccc(N3CCC(C)CC3)cc2)S(C)(=O)=O)c1.
What is the InChIKey of 2-(3-acetyl-N-methylsulfonylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide?
The InChIKey is KDTZILQQEXVQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4S/c1-18-12-14-27(15-13-18)23-10-8-21(9-11-23)19(2)26-25(30)17-28(33(4,31)32)24-7-5-6-22(16-24)20(3)29/h5-11,16,18-19H,12-15,17H2,1-4H3,(H,26,30).
What are the key properties of 2-(3-acetyl-N-methylsulfonylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide?
2-(3-acetyl-N-methylsulfonylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide has a molecular weight of 471.62 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyl-N-methylsulfonylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide is sourced from PubChem (CID 43898524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).