4-[(3,4-dimethyl-N-(1-methylimidazol-4-yl)sulfonylanilino)methyl]-N-(2-methoxy-5-methylphenyl)benzamide

C28H30N4O4S — CID 56832797

IUPAC4-[(3,4-dimethyl-N-(1-methylimidazol-4-yl)sulfonylanilino)methyl]-N-(2-methoxy-5-methylphenyl)benzamide
SMILESCOc1ccc(C)cc1NC(=O)c1ccc(CN(c2ccc(C)c(C)c2)S(=O)(=O)c2cn(C)cn2)cc1
InChIInChI=1S/C28H30N4O4S/c1-19-6-13-26(36-5)25(14-19)30-28(33)23-10-8-22(9-11-23)16-32(24-12-7-20(2)21(3)15-24)37(34,35)27-17-31(4)18-29-27/h6-15,17-18H,16H2,1-5H3,(H,30,33)
InChIKeyJBEIQIGUVUFSEB-UHFFFAOYSA-N
MW518.64 g/mol
LogP5.00
Rot. Bonds8

About 4-[(3,4-dimethyl-N-(1-methylimidazol-4-yl)sulfonylanilino)methyl]-N-(2-methoxy-5-methylphenyl)benzamide

4-[(3,4-dimethyl-N-(1-methylimidazol-4-yl)sulfonylanilino)methyl]-N-(2-methoxy-5-methylphenyl)benzamide (PubChem CID 56832797) has the molecular formula C28H30N4O4S and a molecular weight of 518.64 g/mol. Its IUPAC name is 4-[(3,4-dimethyl-N-(1-methylimidazol-4-yl)sulfonylanilino)methyl]-N-(2-methoxy-5-methylphenyl)benzamide.

Molecular Properties

Compound Name4-[(3,4-dimethyl-N-(1-methylimidazol-4-yl)sulfonylanilino)methyl]-N-(2-methoxy-5-methylphenyl)benzamide
PubChem CID56832797
Molecular FormulaC28H30N4O4S
Molecular Weight518.64 g/mol
Exact Mass518.20
IUPAC Name4-[(3,4-dimethyl-N-(1-methylimidazol-4-yl)sulfonylanilino)methyl]-N-(2-methoxy-5-methylphenyl)benzamide
SMILESCOc1ccc(C)cc1NC(=O)c1ccc(CN(c2ccc(C)c(C)c2)S(=O)(=O)c2cn(C)cn2)cc1
InChIInChI=1S/C28H30N4O4S/c1-19-6-13-26(36-5)25(14-19)30-28(33)23-10-8-22(9-11-23)16-32(24-12-7-20(2)21(3)15-24)37(34,35)27-17-31(4)18-29-27/h6-15,17-18H,16H2,1-5H3,(H,30,33)
InChIKeyJBEIQIGUVUFSEB-UHFFFAOYSA-N
XLogP5.00
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.64
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-(2,5-dimethylphenyl)benzamide
CID 2884397
4-(diethylaminomethyl)-N-(2-methoxy-5-methylphenyl)benzamide
CID 46435285
4-[(3,4-dimethyl-N-propylsulfonylanilino)methyl]-N-(2-methoxyphenyl)benzamide
CID 56832585
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-(2-methoxyphenyl)benzamide
CID 53287919
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 28588318
3-(diethylsulfamoyl)-N-(2-methoxy-5-methylphenyl)-4-methylbenzamide
CID 26414114
N-(2,4-dimethoxyphenyl)-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126032398
N-[2-(difluoromethoxy)phenyl]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 66715019
N-(2-methoxy-5-methylphenyl)-4-(pyrrolidin-1-ylsulfonylmethyl)benzamide
CID 46763715
3-chloro-N-[4-[(N-ethylsulfonyl-3,4-dimethylanilino)methyl]phenyl]-4-methoxybenzamide
CID 66715152
3-[(4-chlorophenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]-N-cyclobutylbenzamide
CID 66648351
4-(cyanomethyl)-N-(2-methoxy-5-methylphenyl)benzamide
CID 82179481

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethyl-N-(1-methylimidazol-4-yl)sulfonylanilino)methyl]-N-(2-methoxy-5-methylphenyl)benzamide?
The IUPAC name of 4-[(3,4-dimethyl-N-(1-methylimidazol-4-yl)sulfonylanilino)methyl]-N-(2-methoxy-5-methylphenyl)benzamide (CID 56832797) is 4-[(3,4-dimethyl-N-(1-methylimidazol-4-yl)sulfonylanilino)methyl]-N-(2-methoxy-5-methylphenyl)benzamide.
What is the SMILES notation for 4-[(3,4-dimethyl-N-(1-methylimidazol-4-yl)sulfonylanilino)methyl]-N-(2-methoxy-5-methylphenyl)benzamide?
The canonical SMILES for 4-[(3,4-dimethyl-N-(1-methylimidazol-4-yl)sulfonylanilino)methyl]-N-(2-methoxy-5-methylphenyl)benzamide is COc1ccc(C)cc1NC(=O)c1ccc(CN(c2ccc(C)c(C)c2)S(=O)(=O)c2cn(C)cn2)cc1.
What is the InChIKey of 4-[(3,4-dimethyl-N-(1-methylimidazol-4-yl)sulfonylanilino)methyl]-N-(2-methoxy-5-methylphenyl)benzamide?
The InChIKey is JBEIQIGUVUFSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4S/c1-19-6-13-26(36-5)25(14-19)30-28(33)23-10-8-22(9-11-23)16-32(24-12-7-20(2)21(3)15-24)37(34,35)27-17-31(4)18-29-27/h6-15,17-18H,16H2,1-5H3,(H,30,33).
What are the key properties of 4-[(3,4-dimethyl-N-(1-methylimidazol-4-yl)sulfonylanilino)methyl]-N-(2-methoxy-5-methylphenyl)benzamide?
4-[(3,4-dimethyl-N-(1-methylimidazol-4-yl)sulfonylanilino)methyl]-N-(2-methoxy-5-methylphenyl)benzamide has a molecular weight of 518.64 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethyl-N-(1-methylimidazol-4-yl)sulfonylanilino)methyl]-N-(2-methoxy-5-methylphenyl)benzamide is sourced from PubChem (CID 56832797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).