4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]benzamide

C28H30N4O3S — CID 92676444

IUPAC4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]benzamide
SMILESCc1ccc(N(Cc2ccc(C(=O)NCc3ccc(-n4ccnc4C)cc3)cc2)S(C)(=O)=O)cc1C
InChIInChI=1S/C28H30N4O3S/c1-20-5-12-27(17-21(20)2)32(36(4,34)35)19-24-6-10-25(11-7-24)28(33)30-18-23-8-13-26(14-9-23)31-16-15-29-22(31)3/h5-17H,18-19H2,1-4H3,(H,30,33)
InChIKeySYJLZRGELIYZTH-UHFFFAOYSA-N
MW502.64 g/mol
LogP4.69
Rot. Bonds8

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

4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]benzamide (PubChem CID 92676444) has the molecular formula C28H30N4O3S and a molecular weight of 502.64 g/mol. Its IUPAC name is 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]benzamide
PubChem CID92676444
Molecular FormulaC28H30N4O3S
Molecular Weight502.64 g/mol
Exact Mass502.20
IUPAC Name4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]benzamide
SMILESCc1ccc(N(Cc2ccc(C(=O)NCc3ccc(-n4ccnc4C)cc3)cc2)S(C)(=O)=O)cc1C
InChIInChI=1S/C28H30N4O3S/c1-20-5-12-27(17-21(20)2)32(36(4,34)35)19-24-6-10-25(11-7-24)28(33)30-18-23-8-13-26(14-9-23)31-16-15-29-22(31)3/h5-17H,18-19H2,1-4H3,(H,30,33)
InChIKeySYJLZRGELIYZTH-UHFFFAOYSA-N
XLogP4.69
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.64
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[benzyl(methylsulfonyl)amino]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]benzamide
CID 43908963
N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-4-[methyl(methylsulfonyl)amino]benzamide
CID 92673554
N-[(4-chlorophenyl)methyl]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 1107896
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(3-methoxyphenyl)methyl]benzamide
CID 53280554
3,4-dimethoxy-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]benzamide
CID 92679900
N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 43876048
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-(1-methylpiperidin-4-yl)benzamide
CID 53278671
N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide
CID 46772194
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-(2,5-dimethylphenyl)benzamide
CID 2884397
N-[(2R)-butan-2-yl]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 1131217
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide
CID 28578789
N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]furan-3-carboxamide
CID 53159097

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]benzamide?
The IUPAC name of 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]benzamide (CID 92676444) is 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]benzamide?
The canonical SMILES for 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]benzamide is Cc1ccc(N(Cc2ccc(C(=O)NCc3ccc(-n4ccnc4C)cc3)cc2)S(C)(=O)=O)cc1C.
What is the InChIKey of 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]benzamide?
The InChIKey is SYJLZRGELIYZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3S/c1-20-5-12-27(17-21(20)2)32(36(4,34)35)19-24-6-10-25(11-7-24)28(33)30-18-23-8-13-26(14-9-23)31-16-15-29-22(31)3/h5-17H,18-19H2,1-4H3,(H,30,33).
What are the key properties of 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]benzamide?
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]benzamide has a molecular weight of 502.64 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]benzamide is sourced from PubChem (CID 92676444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).