2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide

C27H27BrN4O4S — CID 99958072

IUPAC2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
SMILESCCOc1ccc(N(CC(=O)NCc2ccccc2-n2ccnc2C)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C27H27BrN4O4S/c1-3-36-24-12-10-23(11-13-24)32(37(34,35)25-14-8-22(28)9-15-25)19-27(33)30-18-21-6-4-5-7-26(21)31-17-16-29-20(31)2/h4-17H,3,18-19H2,1-2H3,(H,30,33)
InChIKeyYRKUQBBOLWDAPE-UHFFFAOYSA-N
MW583.51 g/mol
LogP4.85
Rot. Bonds10

About 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide

2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide (PubChem CID 99958072) has the molecular formula C27H27BrN4O4S and a molecular weight of 583.51 g/mol. Its IUPAC name is 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
PubChem CID99958072
Molecular FormulaC27H27BrN4O4S
Molecular Weight583.51 g/mol
Exact Mass582.09
IUPAC Name2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
SMILESCCOc1ccc(N(CC(=O)NCc2ccccc2-n2ccnc2C)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C27H27BrN4O4S/c1-3-36-24-12-10-23(11-13-24)32(37(34,35)25-14-8-22(28)9-15-25)19-27(33)30-18-21-6-4-5-7-26(21)31-17-16-29-20(31)2/h4-17H,3,18-19H2,1-2H3,(H,30,33)
InChIKeyYRKUQBBOLWDAPE-UHFFFAOYSA-N
XLogP4.85
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.51
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
CID 99940002
N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30305918
2-(4-bromo-N-methylsulfonylanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
CID 92675154
N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 92673140
2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
CID 99958980
N-benzyl-2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetamide
CID 1050013
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
CID 43905397
2-[N-(dimethylsulfamoyl)-4-fluoroanilino]-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
CID 43908480
N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide
CID 28637079
2-[N-(benzenesulfonyl)-2,3-dichloroanilino]-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
CID 43877067
N-benzyl-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 2958511
N-benzyl-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide
CID 6620763

Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide?
The IUPAC name of 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide (CID 99958072) is 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide is CCOc1ccc(N(CC(=O)NCc2ccccc2-n2ccnc2C)S(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide?
The InChIKey is YRKUQBBOLWDAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrN4O4S/c1-3-36-24-12-10-23(11-13-24)32(37(34,35)25-14-8-22(28)9-15-25)19-27(33)30-18-21-6-4-5-7-26(21)31-17-16-29-20(31)2/h4-17H,3,18-19H2,1-2H3,(H,30,33).
What are the key properties of 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide?
2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide has a molecular weight of 583.51 g/mol, XLogP of 4.85, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide is sourced from PubChem (CID 99958072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).