N-(3-chloro-4-methylphenyl)-4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]benzamide

C24H25ClN2O3S — CID 100587658

IUPACN-(3-chloro-4-methylphenyl)-4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)cc1Cl
InChIInChI=1S/C24H25ClN2O3S/c1-16-8-13-21(14-22(16)25)26-24(28)20-11-9-19(10-12-20)15-27(31(4,29)30)23-17(2)6-5-7-18(23)3/h5-14H,15H2,1-4H3,(H,26,28)
InChIKeyISJZXTYOJMUJST-UHFFFAOYSA-N
MW457.00 g/mol
LogP5.48
Rot. Bonds6

About N-(3-chloro-4-methylphenyl)-4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]benzamide

N-(3-chloro-4-methylphenyl)-4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]benzamide (PubChem CID 100587658) has the molecular formula C24H25ClN2O3S and a molecular weight of 457.00 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]benzamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]benzamide
PubChem CID100587658
Molecular FormulaC24H25ClN2O3S
Molecular Weight457.00 g/mol
Exact Mass456.13
IUPAC NameN-(3-chloro-4-methylphenyl)-4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)cc1Cl
InChIInChI=1S/C24H25ClN2O3S/c1-16-8-13-21(14-22(16)25)26-24(28)20-11-9-19(10-12-20)15-27(31(4,29)30)23-17(2)6-5-7-18(23)3/h5-14H,15H2,1-4H3,(H,26,28)
InChIKeyISJZXTYOJMUJST-UHFFFAOYSA-N
XLogP5.48
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.00
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-carbamoylphenyl)-4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 100600620
N-[4-(dimethylcarbamoyl)phenyl]-4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 100524131
methyl 4-chloro-3-[[4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]amino]benzoate
CID 100731085
2-[benzyl(methylsulfonyl)amino]-N-(3-chloro-4-methylphenyl)benzamide
CID 1107749
4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-(2-fluorophenyl)benzamide
CID 53288058
ethyl 2-chloro-4-[[4-[(3-methyl-N-methylsulfonylanilino)methyl]benzoyl]amino]benzoate
CID 46778522
N-(3,4-difluorophenyl)-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 53280605
4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-prop-2-enylbenzamide
CID 53287988
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 100726819
N-(3-methylphenyl)-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 1320912
N-(3-chloro-4-methylphenyl)-4-methylbenzamide
CID 710602
N-(3-chloro-4-methylphenyl)-4-(methylsulfanylmethyl)benzamide
CID 2526021

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]benzamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]benzamide (CID 100587658) is N-(3-chloro-4-methylphenyl)-4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]benzamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]benzamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]benzamide is Cc1ccc(NC(=O)c2ccc(CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]benzamide?
The InChIKey is ISJZXTYOJMUJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O3S/c1-16-8-13-21(14-22(16)25)26-24(28)20-11-9-19(10-12-20)15-27(31(4,29)30)23-17(2)6-5-7-18(23)3/h5-14H,15H2,1-4H3,(H,26,28).
What are the key properties of N-(3-chloro-4-methylphenyl)-4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]benzamide?
N-(3-chloro-4-methylphenyl)-4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]benzamide has a molecular weight of 457.00 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]benzamide is sourced from PubChem (CID 100587658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).