2-[benzyl-(4-ethoxy-3-methylphenyl)sulfonylamino]-N-[1-(3-bromophenyl)ethyl]acetamide

C26H29BrN2O4S — CID 43872604

IUPAC2-[benzyl-(4-ethoxy-3-methylphenyl)sulfonylamino]-N-[1-(3-bromophenyl)ethyl]acetamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)NC(C)c2cccc(Br)c2)Cc2ccccc2)cc1C
InChIInChI=1S/C26H29BrN2O4S/c1-4-33-25-14-13-24(15-19(25)2)34(31,32)29(17-21-9-6-5-7-10-21)18-26(30)28-20(3)22-11-8-12-23(27)16-22/h5-16,20H,4,17-18H2,1-3H3,(H,28,30)
InChIKeyZBQDDMWLSBMYGR-UHFFFAOYSA-N
MW545.50 g/mol
LogP5.22
Rot. Bonds10

About 2-[benzyl-(4-ethoxy-3-methylphenyl)sulfonylamino]-N-[1-(3-bromophenyl)ethyl]acetamide

2-[benzyl-(4-ethoxy-3-methylphenyl)sulfonylamino]-N-[1-(3-bromophenyl)ethyl]acetamide (PubChem CID 43872604) has the molecular formula C26H29BrN2O4S and a molecular weight of 545.50 g/mol. Its IUPAC name is 2-[benzyl-(4-ethoxy-3-methylphenyl)sulfonylamino]-N-[1-(3-bromophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[benzyl-(4-ethoxy-3-methylphenyl)sulfonylamino]-N-[1-(3-bromophenyl)ethyl]acetamide
PubChem CID43872604
Molecular FormulaC26H29BrN2O4S
Molecular Weight545.50 g/mol
Exact Mass544.10
IUPAC Name2-[benzyl-(4-ethoxy-3-methylphenyl)sulfonylamino]-N-[1-(3-bromophenyl)ethyl]acetamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)NC(C)c2cccc(Br)c2)Cc2ccccc2)cc1C
InChIInChI=1S/C26H29BrN2O4S/c1-4-33-25-14-13-24(15-19(25)2)34(31,32)29(17-21-9-6-5-7-10-21)18-26(30)28-20(3)22-11-8-12-23(27)16-22/h5-16,20H,4,17-18H2,1-3H3,(H,28,30)
InChIKeyZBQDDMWLSBMYGR-UHFFFAOYSA-N
XLogP5.22
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.50
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[benzyl-(4-ethoxyphenyl)sulfonylamino]-N-[1-(3-bromophenyl)ethyl]acetamide
CID 43872651
2-[benzyl-(4-ethoxy-3-methylphenyl)sulfonylamino]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 30401552
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[1-(3-bromophenyl)ethyl]acetamide
CID 43871639
2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[(1R)-1-(3-bromophenyl)ethyl]acetamide
CID 94861120
2-[benzyl-(4-ethoxy-3-methylphenyl)sulfonylamino]-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 43872602
2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[(1R)-1-(3-bromophenyl)ethyl]acetamide
CID 28543712
2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[(1S)-1-(3-bromophenyl)ethyl]acetamide
CID 28543715
2-[benzyl-(4-methoxy-3-methylphenyl)sulfonylamino]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 30401389
N-[(1S)-1-(3-bromophenyl)ethyl]-2-[(4-ethoxyphenyl)sulfonyl-ethylamino]acetamide
CID 28546941
N-[1-(3-bromophenyl)ethyl]-2-[4-(dimethylsulfamoyl)-2-methylphenoxy]acetamide
CID 43873669
2-[benzyl-(4-methoxy-3-methylphenyl)sulfonylamino]-N-[(1R)-1-(4-chlorophenyl)ethyl]acetamide
CID 28546834
N-[1-(3-bromophenyl)ethyl]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 43871665

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(4-ethoxy-3-methylphenyl)sulfonylamino]-N-[1-(3-bromophenyl)ethyl]acetamide?
The IUPAC name of 2-[benzyl-(4-ethoxy-3-methylphenyl)sulfonylamino]-N-[1-(3-bromophenyl)ethyl]acetamide (CID 43872604) is 2-[benzyl-(4-ethoxy-3-methylphenyl)sulfonylamino]-N-[1-(3-bromophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[benzyl-(4-ethoxy-3-methylphenyl)sulfonylamino]-N-[1-(3-bromophenyl)ethyl]acetamide?
The canonical SMILES for 2-[benzyl-(4-ethoxy-3-methylphenyl)sulfonylamino]-N-[1-(3-bromophenyl)ethyl]acetamide is CCOc1ccc(S(=O)(=O)N(CC(=O)NC(C)c2cccc(Br)c2)Cc2ccccc2)cc1C.
What is the InChIKey of 2-[benzyl-(4-ethoxy-3-methylphenyl)sulfonylamino]-N-[1-(3-bromophenyl)ethyl]acetamide?
The InChIKey is ZBQDDMWLSBMYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrN2O4S/c1-4-33-25-14-13-24(15-19(25)2)34(31,32)29(17-21-9-6-5-7-10-21)18-26(30)28-20(3)22-11-8-12-23(27)16-22/h5-16,20H,4,17-18H2,1-3H3,(H,28,30).
What are the key properties of 2-[benzyl-(4-ethoxy-3-methylphenyl)sulfonylamino]-N-[1-(3-bromophenyl)ethyl]acetamide?
2-[benzyl-(4-ethoxy-3-methylphenyl)sulfonylamino]-N-[1-(3-bromophenyl)ethyl]acetamide has a molecular weight of 545.50 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(4-ethoxy-3-methylphenyl)sulfonylamino]-N-[1-(3-bromophenyl)ethyl]acetamide is sourced from PubChem (CID 43872604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).