N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide

C20H19Cl3N4O3S — CID 46772194

IUPACN-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide
SMILESCc1nccn1-c1ccc(CNC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)cc1
InChIInChI=1S/C20H19Cl3N4O3S/c1-13-24-7-8-26(13)15-5-3-14(4-6-15)11-25-20(28)12-27(31(2,29)30)19-10-17(22)16(21)9-18(19)23/h3-10H,11-12H2,1-2H3,(H,25,28)
InChIKeyQNBFRGZPFQANQX-UHFFFAOYSA-N
MW501.82 g/mol
LogP4.22
Rot. Bonds7

About N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide

N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide (PubChem CID 46772194) has the molecular formula C20H19Cl3N4O3S and a molecular weight of 501.82 g/mol. Its IUPAC name is N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide
PubChem CID46772194
Molecular FormulaC20H19Cl3N4O3S
Molecular Weight501.82 g/mol
Exact Mass500.02
IUPAC NameN-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide
SMILESCc1nccn1-c1ccc(CNC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)cc1
InChIInChI=1S/C20H19Cl3N4O3S/c1-13-24-7-8-26(13)15-5-3-14(4-6-15)11-25-20(28)12-27(31(2,29)30)19-10-17(22)16(21)9-18(19)23/h3-10H,11-12H2,1-2H3,(H,25,28)
InChIKeyQNBFRGZPFQANQX-UHFFFAOYSA-N
XLogP4.22
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.82
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 43876048
N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 46764630
2-(2,5-dichloro-N-methylsulfonylanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
CID 46778113
2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
CID 43902073
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
CID 92682345
2-(2,4-dichloro-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]acetamide
CID 28636998
2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
CID 92682409
2-(2-chlorophenyl)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
CID 100632169
N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
CID 43907556
2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
CID 43915986
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]benzamide
CID 92676444
3-(4-chlorophenyl)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]propanamide
CID 100589500

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide (CID 46772194) is N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide is Cc1nccn1-c1ccc(CNC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)cc1.
What is the InChIKey of N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide?
The InChIKey is QNBFRGZPFQANQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl3N4O3S/c1-13-24-7-8-26(13)15-5-3-14(4-6-15)11-25-20(28)12-27(31(2,29)30)19-10-17(22)16(21)9-18(19)23/h3-10H,11-12H2,1-2H3,(H,25,28).
What are the key properties of N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide?
N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide has a molecular weight of 501.82 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 46772194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).