2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide

C31H39N3O3S — CID 43893750

IUPAC2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NC(C)c2ccc(N3CCC(C)CC3)cc2)c2ccc(C)cc2C)cc1
InChIInChI=1S/C31H39N3O3S/c1-22-6-13-29(14-7-22)38(36,37)34(30-15-8-24(3)20-25(30)4)21-31(35)32-26(5)27-9-11-28(12-10-27)33-18-16-23(2)17-19-33/h6-15,20,23,26H,16-19,21H2,1-5H3,(H,32,35)
InChIKeyUSNIQCTWKIJBNF-UHFFFAOYSA-N
MW533.74 g/mol
LogP5.92
Rot. Bonds8

About 2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide

2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide (PubChem CID 43893750) has the molecular formula C31H39N3O3S and a molecular weight of 533.74 g/mol. Its IUPAC name is 2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
PubChem CID43893750
Molecular FormulaC31H39N3O3S
Molecular Weight533.74 g/mol
Exact Mass533.27
IUPAC Name2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NC(C)c2ccc(N3CCC(C)CC3)cc2)c2ccc(C)cc2C)cc1
InChIInChI=1S/C31H39N3O3S/c1-22-6-13-29(14-7-22)38(36,37)34(30-15-8-24(3)20-25(30)4)21-31(35)32-26(5)27-9-11-28(12-10-27)33-18-16-23(2)17-19-33/h6-15,20,23,26H,16-19,21H2,1-5H3,(H,32,35)
InChIKeyUSNIQCTWKIJBNF-UHFFFAOYSA-N
XLogP5.92
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.74
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43894049
2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-methylphenyl)ethyl]acetamide
CID 43902286
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-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43893975
2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[(1R)-1-phenylethyl]acetamide
CID 2271193
2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide
CID 43893688
2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]acetamide
CID 30212055
2-(N-(4-methylphenyl)sulfonylanilino)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43893613
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide
CID 43894924
N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-(N-methylsulfonylanilino)acetamide
CID 30217444
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide
CID 43891952

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide?
The IUPAC name of 2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide (CID 43893750) is 2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide.
What is the SMILES notation for 2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide?
The canonical SMILES for 2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)NC(C)c2ccc(N3CCC(C)CC3)cc2)c2ccc(C)cc2C)cc1.
What is the InChIKey of 2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide?
The InChIKey is USNIQCTWKIJBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O3S/c1-22-6-13-29(14-7-22)38(36,37)34(30-15-8-24(3)20-25(30)4)21-31(35)32-26(5)27-9-11-28(12-10-27)33-18-16-23(2)17-19-33/h6-15,20,23,26H,16-19,21H2,1-5H3,(H,32,35).
What are the key properties of 2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide?
2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide has a molecular weight of 533.74 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide is sourced from PubChem (CID 43893750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).