N-(2-benzylsulfonylethyl)-2,4-dimethylbenzamide

C18H21NO3S — CID 47029445

IUPACN-(2-benzylsulfonylethyl)-2,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCCS(=O)(=O)Cc2ccccc2)c(C)c1
InChIInChI=1S/C18H21NO3S/c1-14-8-9-17(15(2)12-14)18(20)19-10-11-23(21,22)13-16-6-4-3-5-7-16/h3-9,12H,10-11,13H2,1-2H3,(H,19,20)
InChIKeyIEIRLLSOOJNFGB-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.65
Rot. Bonds6

About N-(2-benzylsulfonylethyl)-2,4-dimethylbenzamide

N-(2-benzylsulfonylethyl)-2,4-dimethylbenzamide (PubChem CID 47029445) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is N-(2-benzylsulfonylethyl)-2,4-dimethylbenzamide.

Molecular Properties

Compound NameN-(2-benzylsulfonylethyl)-2,4-dimethylbenzamide
PubChem CID47029445
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC NameN-(2-benzylsulfonylethyl)-2,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCCS(=O)(=O)Cc2ccccc2)c(C)c1
InChIInChI=1S/C18H21NO3S/c1-14-8-9-17(15(2)12-14)18(20)19-10-11-23(21,22)13-16-6-4-3-5-7-16/h3-9,12H,10-11,13H2,1-2H3,(H,19,20)
InChIKeyIEIRLLSOOJNFGB-UHFFFAOYSA-N
XLogP2.65
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-2-methyl-benzamide
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CID 10507612
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CID 2191502
(2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-ethylsulfonylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
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Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfonylethyl)-2,4-dimethylbenzamide?
The IUPAC name of N-(2-benzylsulfonylethyl)-2,4-dimethylbenzamide (CID 47029445) is N-(2-benzylsulfonylethyl)-2,4-dimethylbenzamide.
What is the SMILES notation for N-(2-benzylsulfonylethyl)-2,4-dimethylbenzamide?
The canonical SMILES for N-(2-benzylsulfonylethyl)-2,4-dimethylbenzamide is Cc1ccc(C(=O)NCCS(=O)(=O)Cc2ccccc2)c(C)c1.
What is the InChIKey of N-(2-benzylsulfonylethyl)-2,4-dimethylbenzamide?
The InChIKey is IEIRLLSOOJNFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-14-8-9-17(15(2)12-14)18(20)19-10-11-23(21,22)13-16-6-4-3-5-7-16/h3-9,12H,10-11,13H2,1-2H3,(H,19,20).
What are the key properties of N-(2-benzylsulfonylethyl)-2,4-dimethylbenzamide?
N-(2-benzylsulfonylethyl)-2,4-dimethylbenzamide has a molecular weight of 331.44 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfonylethyl)-2,4-dimethylbenzamide is sourced from PubChem (CID 47029445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).