N-[3-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]phenyl]-2,5-dimethylbenzamide

C25H28N2O3S — CID 66715420

IUPACN-[3-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]phenyl]-2,5-dimethylbenzamide
SMILESCc1ccc(C)c(C(=O)Nc2cccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)c2)c1
InChIInChI=1S/C25H28N2O3S/c1-17-9-10-19(3)24(13-17)25(28)26-22-8-6-7-21(15-22)16-27(31(5,29)30)23-12-11-18(2)20(4)14-23/h6-15H,16H2,1-5H3,(H,26,28)
InChIKeyRLSBDZYLPSRSNY-UHFFFAOYSA-N
MW436.58 g/mol
LogP5.14
Rot. Bonds6

About N-[3-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]phenyl]-2,5-dimethylbenzamide

N-[3-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]phenyl]-2,5-dimethylbenzamide (PubChem CID 66715420) has the molecular formula C25H28N2O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is N-[3-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]phenyl]-2,5-dimethylbenzamide.

Molecular Properties

Compound NameN-[3-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]phenyl]-2,5-dimethylbenzamide
PubChem CID66715420
Molecular FormulaC25H28N2O3S
Molecular Weight436.58 g/mol
Exact Mass436.18
IUPAC NameN-[3-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]phenyl]-2,5-dimethylbenzamide
SMILESCc1ccc(C)c(C(=O)Nc2cccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)c2)c1
InChIInChI=1S/C25H28N2O3S/c1-17-9-10-19(3)24(13-17)25(28)26-22-8-6-7-21(15-22)16-27(31(5,29)30)23-12-11-18(2)20(4)14-23/h6-15H,16H2,1-5H3,(H,26,28)
InChIKeyRLSBDZYLPSRSNY-UHFFFAOYSA-N
XLogP5.14
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.58
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]phenyl]-3-methylbenzamide
CID 56832954
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(3-methylphenyl)acetamide
CID 51343143
N-(3-methylphenyl)-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 1320912
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-(2,5-dimethylphenyl)benzamide
CID 2884397
2,5-dimethyl-N-(3-methylphenyl)benzamide
CID 925357
2-[benzyl(methylsulfonyl)amino]-N-(3,4-dimethylphenyl)benzamide
CID 1106259
N-(3,4-difluorophenyl)-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 53280605
N-(2,6-difluorophenyl)-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 2206398
2,4-dimethyl-N-[3-[methylsulfonyl(prop-2-enyl)amino]phenyl]benzamide
CID 100533374
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125071040
3-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-(2-ethoxyphenyl)benzamide
CID 66715077
3-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzamide
CID 53280869

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]phenyl]-2,5-dimethylbenzamide?
The IUPAC name of N-[3-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]phenyl]-2,5-dimethylbenzamide (CID 66715420) is N-[3-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]phenyl]-2,5-dimethylbenzamide.
What is the SMILES notation for N-[3-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]phenyl]-2,5-dimethylbenzamide?
The canonical SMILES for N-[3-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]phenyl]-2,5-dimethylbenzamide is Cc1ccc(C)c(C(=O)Nc2cccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)c2)c1.
What is the InChIKey of N-[3-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]phenyl]-2,5-dimethylbenzamide?
The InChIKey is RLSBDZYLPSRSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3S/c1-17-9-10-19(3)24(13-17)25(28)26-22-8-6-7-21(15-22)16-27(31(5,29)30)23-12-11-18(2)20(4)14-23/h6-15H,16H2,1-5H3,(H,26,28).
What are the key properties of N-[3-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]phenyl]-2,5-dimethylbenzamide?
N-[3-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]phenyl]-2,5-dimethylbenzamide has a molecular weight of 436.58 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]phenyl]-2,5-dimethylbenzamide is sourced from PubChem (CID 66715420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).