2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide

C28H32BrN3O3S — CID 43894123

IUPAC2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NC(C)c2ccc(N3CCCCC3)cc2)c2cccc(Br)c2)cc1
InChIInChI=1S/C28H32BrN3O3S/c1-21-9-15-27(16-10-21)36(34,35)32(26-8-6-7-24(29)19-26)20-28(33)30-22(2)23-11-13-25(14-12-23)31-17-4-3-5-18-31/h6-16,19,22H,3-5,17-18,20H2,1-2H3,(H,30,33)
InChIKeyNMJUFIICTGYDHQ-UHFFFAOYSA-N
MW570.55 g/mol
LogP5.82
Rot. Bonds8

About 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide

2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide (PubChem CID 43894123) has the molecular formula C28H32BrN3O3S and a molecular weight of 570.55 g/mol. Its IUPAC name is 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide
PubChem CID43894123
Molecular FormulaC28H32BrN3O3S
Molecular Weight570.55 g/mol
Exact Mass569.13
IUPAC Name2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NC(C)c2ccc(N3CCCCC3)cc2)c2cccc(Br)c2)cc1
InChIInChI=1S/C28H32BrN3O3S/c1-21-9-15-27(16-10-21)36(34,35)32(26-8-6-7-24(29)19-26)20-28(33)30-22(2)23-11-13-25(14-12-23)31-17-4-3-5-18-31/h6-16,19,22H,3-5,17-18,20H2,1-2H3,(H,30,33)
InChIKeyNMJUFIICTGYDHQ-UHFFFAOYSA-N
XLogP5.82
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.55
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide
CID 43893688
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide
CID 43891952
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 30306538
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide
CID 43894924
2-(N-(4-fluorophenyl)sulfonylanilino)-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide
CID 43898723
2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide
CID 43892446
2-(N-(4-methylphenyl)sulfonylanilino)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43893613
2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43894424
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[1-(2,4-dimethylphenyl)ethyl]acetamide
CID 43894135
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 94863973
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide
CID 43899258
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide
CID 43897263

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide?
The IUPAC name of 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide (CID 43894123) is 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide?
The canonical SMILES for 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)NC(C)c2ccc(N3CCCCC3)cc2)c2cccc(Br)c2)cc1.
What is the InChIKey of 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide?
The InChIKey is NMJUFIICTGYDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32BrN3O3S/c1-21-9-15-27(16-10-21)36(34,35)32(26-8-6-7-24(29)19-26)20-28(33)30-22(2)23-11-13-25(14-12-23)31-17-4-3-5-18-31/h6-16,19,22H,3-5,17-18,20H2,1-2H3,(H,30,33).
What are the key properties of 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide?
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide has a molecular weight of 570.55 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide is sourced from PubChem (CID 43894123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).