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

C21H24N4O3S — CID 43876048

IUPACN-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide
SMILESCc1cccc(N(CC(=O)NCc2ccc(-n3ccnc3C)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C21H24N4O3S/c1-16-5-4-6-20(13-16)25(29(3,27)28)15-21(26)23-14-18-7-9-19(10-8-18)24-12-11-22-17(24)2/h4-13H,14-15H2,1-3H3,(H,23,26)
InChIKeyVACHPDKJYGNDJA-UHFFFAOYSA-N
MW412.52 g/mol
LogP2.57
Rot. Bonds7

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

N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide (PubChem CID 43876048) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide
PubChem CID43876048
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC NameN-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide
SMILESCc1cccc(N(CC(=O)NCc2ccc(-n3ccnc3C)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C21H24N4O3S/c1-16-5-4-6-20(13-16)25(29(3,27)28)15-21(26)23-14-18-7-9-19(10-8-18)24-12-11-22-17(24)2/h4-13H,14-15H2,1-3H3,(H,23,26)
InChIKeyVACHPDKJYGNDJA-UHFFFAOYSA-N
XLogP2.57
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 46764630
N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide
CID 46772194
N-[(4-fluorophenyl)methyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 28635475
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
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]acetamide
CID 92678156
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
(2R)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(N-methylsulfonylanilino)butanamide
CID 92759036
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]benzamide
CID 92676444
2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 2279432

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide (CID 43876048) is N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide is Cc1cccc(N(CC(=O)NCc2ccc(-n3ccnc3C)cc2)S(C)(=O)=O)c1.
What is the InChIKey of N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide?
The InChIKey is VACHPDKJYGNDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-16-5-4-6-20(13-16)25(29(3,27)28)15-21(26)23-14-18-7-9-19(10-8-18)24-12-11-22-17(24)2/h4-13H,14-15H2,1-3H3,(H,23,26).
What are the key properties of N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide?
N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide has a molecular weight of 412.52 g/mol, XLogP of 2.57, 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-(3-methyl-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 43876048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).