N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide

C20H21N5O5S — CID 46764630

IUPACN-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
SMILESCc1nccn1-c1ccc(CNC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1
InChIInChI=1S/C20H21N5O5S/c1-15-21-10-11-23(15)17-8-6-16(7-9-17)13-22-20(26)14-24(31(2,29)30)18-4-3-5-19(12-18)25(27)28/h3-12H,13-14H2,1-2H3,(H,22,26)
InChIKeyCYGPZWANRZGGBJ-UHFFFAOYSA-N
MW443.49 g/mol
LogP2.17
Rot. Bonds8

About N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide

N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide (PubChem CID 46764630) has the molecular formula C20H21N5O5S and a molecular weight of 443.49 g/mol. Its IUPAC name is N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide.

Molecular Properties

Compound NameN-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
PubChem CID46764630
Molecular FormulaC20H21N5O5S
Molecular Weight443.49 g/mol
Exact Mass443.13
IUPAC NameN-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
SMILESCc1nccn1-c1ccc(CNC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1
InChIInChI=1S/C20H21N5O5S/c1-15-21-10-11-23(15)17-8-6-16(7-9-17)13-22-20(26)14-24(31(2,29)30)18-4-3-5-19(12-18)25(27)28/h3-12H,13-14H2,1-2H3,(H,22,26)
InChIKeyCYGPZWANRZGGBJ-UHFFFAOYSA-N
XLogP2.17
TPSA127.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)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

N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 43876048
N-[(4-methoxyphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 1310886
N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide
CID 46772194
2-(N-methylsulfonyl-3-nitroanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 100598699
N-[(2-methylphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 1303570
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
CID 92682345
2-(3-chloro-N-methylsulfonylanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
CID 92677663
N-[(4-imidazol-1-ylphenyl)methyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 92681992
2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
CID 92682409
2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
CID 43915986
N-[2-(4-methylphenoxy)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 30230420
2-methyl-1-(3-nitrophenyl)imidazole
CID 59199671

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide?
The IUPAC name of N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide (CID 46764630) is N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide.
What is the SMILES notation for N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide?
The canonical SMILES for N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide is Cc1nccn1-c1ccc(CNC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1.
What is the InChIKey of N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide?
The InChIKey is CYGPZWANRZGGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O5S/c1-15-21-10-11-23(15)17-8-6-16(7-9-17)13-22-20(26)14-24(31(2,29)30)18-4-3-5-19(12-18)25(27)28/h3-12H,13-14H2,1-2H3,(H,22,26).
What are the key properties of N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide?
N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide has a molecular weight of 443.49 g/mol, XLogP of 2.17, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide is sourced from PubChem (CID 46764630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).