2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[3-(4-chlorophenyl)propyl]acetamide

C25H26BrClN2O4S — CID 43896909

IUPAC2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[3-(4-chlorophenyl)propyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCCCc2ccc(Cl)cc2)c2ccc(C)cc2)cc1Br
InChIInChI=1S/C25H26BrClN2O4S/c1-18-5-11-21(12-6-18)29(34(31,32)22-13-14-24(33-2)23(26)16-22)17-25(30)28-15-3-4-19-7-9-20(27)10-8-19/h5-14,16H,3-4,15,17H2,1-2H3,(H,28,30)
InChIKeyOVYIAANRHPYLJB-UHFFFAOYSA-N
MW565.92 g/mol
LogP5.36
Rot. Bonds10

About 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[3-(4-chlorophenyl)propyl]acetamide

2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[3-(4-chlorophenyl)propyl]acetamide (PubChem CID 43896909) has the molecular formula C25H26BrClN2O4S and a molecular weight of 565.92 g/mol. Its IUPAC name is 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[3-(4-chlorophenyl)propyl]acetamide.

Molecular Properties

Compound Name2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[3-(4-chlorophenyl)propyl]acetamide
PubChem CID43896909
Molecular FormulaC25H26BrClN2O4S
Molecular Weight565.92 g/mol
Exact Mass564.05
IUPAC Name2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[3-(4-chlorophenyl)propyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCCCc2ccc(Cl)cc2)c2ccc(C)cc2)cc1Br
InChIInChI=1S/C25H26BrClN2O4S/c1-18-5-11-21(12-6-18)29(34(31,32)22-13-14-24(33-2)23(26)16-22)17-25(30)28-15-3-4-19-7-9-20(27)10-8-19/h5-14,16H,3-4,15,17H2,1-2H3,(H,28,30)
InChIKeyOVYIAANRHPYLJB-UHFFFAOYSA-N
XLogP5.36
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.92
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[3-(4-chlorophenyl)propyl]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-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide
CID 30214103
2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[3-(4-chlorophenyl)propyl]acetamide
CID 43898830
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[3-(2-methoxyphenyl)propyl]acetamide
CID 43896911
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[3-(furan-2-yl)propyl]acetamide
CID 53279273
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 51345054
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(2,4-dichlorophenyl)methyl]acetamide
CID 51345060
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[3-(4-fluorophenyl)propyl]acetamide
CID 30251563
2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[3-(4-methoxyphenyl)propyl]acetamide
CID 30228923
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 53279100
(2R)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100573821
2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide
CID 30214045
N-[3-(3,4-dimethoxyphenyl)propyl]-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide
CID 30227497

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[3-(4-chlorophenyl)propyl]acetamide?
The IUPAC name of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[3-(4-chlorophenyl)propyl]acetamide (CID 43896909) is 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[3-(4-chlorophenyl)propyl]acetamide.
What is the SMILES notation for 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[3-(4-chlorophenyl)propyl]acetamide?
The canonical SMILES for 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[3-(4-chlorophenyl)propyl]acetamide is COc1ccc(S(=O)(=O)N(CC(=O)NCCCc2ccc(Cl)cc2)c2ccc(C)cc2)cc1Br.
What is the InChIKey of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[3-(4-chlorophenyl)propyl]acetamide?
The InChIKey is OVYIAANRHPYLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrClN2O4S/c1-18-5-11-21(12-6-18)29(34(31,32)22-13-14-24(33-2)23(26)16-22)17-25(30)28-15-3-4-19-7-9-20(27)10-8-19/h5-14,16H,3-4,15,17H2,1-2H3,(H,28,30).
What are the key properties of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[3-(4-chlorophenyl)propyl]acetamide?
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[3-(4-chlorophenyl)propyl]acetamide has a molecular weight of 565.92 g/mol, XLogP of 5.36, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[3-(4-chlorophenyl)propyl]acetamide is sourced from PubChem (CID 43896909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).