N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide

C27H28N4O3S2 — CID 92673140

IUPACN-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
SMILESCSc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2-n2ccnc2C)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H28N4O3S2/c1-20-8-10-23(11-9-20)31(36(33,34)25-14-12-24(35-3)13-15-25)19-27(32)29-18-22-6-4-5-7-26(22)30-17-16-28-21(30)2/h4-17H,18-19H2,1-3H3,(H,29,32)
InChIKeyKJEXVESZBRDHHV-UHFFFAOYSA-N
MW520.68 g/mol
LogP4.72
Rot. Bonds9

About N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide

N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide (PubChem CID 92673140) has the molecular formula C27H28N4O3S2 and a molecular weight of 520.68 g/mol. Its IUPAC name is N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
PubChem CID92673140
Molecular FormulaC27H28N4O3S2
Molecular Weight520.68 g/mol
Exact Mass520.16
IUPAC NameN-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
SMILESCSc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2-n2ccnc2C)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H28N4O3S2/c1-20-8-10-23(11-9-20)31(36(33,34)25-14-12-24(35-3)13-15-25)19-27(32)29-18-22-6-4-5-7-26(22)30-17-16-28-21(30)2/h4-17H,18-19H2,1-3H3,(H,29,32)
InChIKeyKJEXVESZBRDHHV-UHFFFAOYSA-N
XLogP4.72
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.68
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30305918
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
CID 99940002
2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
CID 99958072
2-[N-(dimethylsulfamoyl)-4-fluoroanilino]-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
CID 43908480
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
CID 43905397
2-(4-bromo-N-methylsulfonylanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
CID 92675154
2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
CID 99958980
N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide
CID 28637079
N-[(2-fluorophenyl)methyl]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 53279394
2-[N-(benzenesulfonyl)-2,3-dichloroanilino]-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
CID 43877067
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
CID 30305069
N-[(2-imidazol-1-ylphenyl)methyl]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 92679723

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide (CID 92673140) is N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide is CSc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2-n2ccnc2C)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The InChIKey is KJEXVESZBRDHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S2/c1-20-8-10-23(11-9-20)31(36(33,34)25-14-12-24(35-3)13-15-25)19-27(32)29-18-22-6-4-5-7-26(22)30-17-16-28-21(30)2/h4-17H,18-19H2,1-3H3,(H,29,32).
What are the key properties of N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide has a molecular weight of 520.68 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 92673140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).