N-[(2,4-dimethylphenyl)methyl]-3-(methylsulfonylmethyl)benzamide

C18H21NO3S — CID 52571231

IUPACN-[(2,4-dimethylphenyl)methyl]-3-(methylsulfonylmethyl)benzamide
SMILESCc1ccc(CNC(=O)c2cccc(CS(C)(=O)=O)c2)c(C)c1
InChIInChI=1S/C18H21NO3S/c1-13-7-8-17(14(2)9-13)11-19-18(20)16-6-4-5-15(10-16)12-23(3,21)22/h4-10H,11-12H2,1-3H3,(H,19,20)
InChIKeyYTUPDSBLLYHFSM-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.78
Rot. Bonds5

About N-[(2,4-dimethylphenyl)methyl]-3-(methylsulfonylmethyl)benzamide

N-[(2,4-dimethylphenyl)methyl]-3-(methylsulfonylmethyl)benzamide (PubChem CID 52571231) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is N-[(2,4-dimethylphenyl)methyl]-3-(methylsulfonylmethyl)benzamide.

Molecular Properties

Compound NameN-[(2,4-dimethylphenyl)methyl]-3-(methylsulfonylmethyl)benzamide
PubChem CID52571231
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC NameN-[(2,4-dimethylphenyl)methyl]-3-(methylsulfonylmethyl)benzamide
SMILESCc1ccc(CNC(=O)c2cccc(CS(C)(=O)=O)c2)c(C)c1
InChIInChI=1S/C18H21NO3S/c1-13-7-8-17(14(2)9-13)11-19-18(20)16-6-4-5-15(10-16)12-23(3,21)22/h4-10H,11-12H2,1-3H3,(H,19,20)
InChIKeyYTUPDSBLLYHFSM-UHFFFAOYSA-N
XLogP2.78
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-3-(methylsulfonylmethyl)benzamide
CID 26371719
N-[[4-(diethylaminomethyl)phenyl]methyl]-3-(methylsulfonylmethyl)benzamide
CID 17478307
N-[2-(3-methylphenoxy)ethyl]-3-(methylsulfonylmethyl)benzamide
CID 27859309
N-(3,5-dimethylphenyl)-3-(methylsulfonylmethyl)benzamide
CID 7668726
N-[2-(N-ethyl-3-methylanilino)ethyl]-3-(methylsulfonylmethyl)benzamide
CID 134061332
N-[2-(benzylamino)-2-oxoethyl]-3-(methylsulfonylmethyl)benzamide
CID 46437314
N-[3-(3-methylphenoxy)propyl]-3-(methylsulfonylmethyl)benzamide
CID 27040363
N-[(2,4-dimethylphenyl)methyl]-3-(thiophen-2-ylsulfonylamino)benzamide
CID 55830367
4-benzamido-N-[(2,4-dimethylphenyl)methyl]benzamide
CID 46587607
3-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide
CID 111938296
N-[2-(dimethylamino)ethyl]-3-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111937656
N-[(3-butoxyphenyl)methyl]-3-(methylsulfonylmethyl)benzamide
CID 55749632

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethylphenyl)methyl]-3-(methylsulfonylmethyl)benzamide?
The IUPAC name of N-[(2,4-dimethylphenyl)methyl]-3-(methylsulfonylmethyl)benzamide (CID 52571231) is N-[(2,4-dimethylphenyl)methyl]-3-(methylsulfonylmethyl)benzamide.
What is the SMILES notation for N-[(2,4-dimethylphenyl)methyl]-3-(methylsulfonylmethyl)benzamide?
The canonical SMILES for N-[(2,4-dimethylphenyl)methyl]-3-(methylsulfonylmethyl)benzamide is Cc1ccc(CNC(=O)c2cccc(CS(C)(=O)=O)c2)c(C)c1.
What is the InChIKey of N-[(2,4-dimethylphenyl)methyl]-3-(methylsulfonylmethyl)benzamide?
The InChIKey is YTUPDSBLLYHFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-13-7-8-17(14(2)9-13)11-19-18(20)16-6-4-5-15(10-16)12-23(3,21)22/h4-10H,11-12H2,1-3H3,(H,19,20).
What are the key properties of N-[(2,4-dimethylphenyl)methyl]-3-(methylsulfonylmethyl)benzamide?
N-[(2,4-dimethylphenyl)methyl]-3-(methylsulfonylmethyl)benzamide has a molecular weight of 331.44 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethylphenyl)methyl]-3-(methylsulfonylmethyl)benzamide is sourced from PubChem (CID 52571231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).