4-(methylsulfonylmethyl)-N-propan-2-ylbenzamide

C12H17NO3S — CID 27648016

IUPAC4-(methylsulfonylmethyl)-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(CS(C)(=O)=O)cc1
InChIInChI=1S/C12H17NO3S/c1-9(2)13-12(14)11-6-4-10(5-7-11)8-17(3,15)16/h4-7,9H,8H2,1-3H3,(H,13,14)
InChIKeyMKQUKPBFVIROMB-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.37
Rot. Bonds4

About 4-(methylsulfonylmethyl)-N-propan-2-ylbenzamide

4-(methylsulfonylmethyl)-N-propan-2-ylbenzamide (PubChem CID 27648016) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 4-(methylsulfonylmethyl)-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-(methylsulfonylmethyl)-N-propan-2-ylbenzamide
PubChem CID27648016
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name4-(methylsulfonylmethyl)-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(CS(C)(=O)=O)cc1
InChIInChI=1S/C12H17NO3S/c1-9(2)13-12(14)11-6-4-10(5-7-11)8-17(3,15)16/h4-7,9H,8H2,1-3H3,(H,13,14)
InChIKeyMKQUKPBFVIROMB-UHFFFAOYSA-N
XLogP1.37
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(methylsulfonylmethyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9301361
N-[(1R)-1-(4-chlorophenyl)ethyl]-4-(methylsulfonylmethyl)benzamide
CID 8751478
4-(piperidin-1-ylsulfonylmethyl)-N-propan-2-ylbenzamide
CID 53286074
N-[1-(2-bromophenyl)ethyl]-4-(methylsulfonylmethyl)benzamide
CID 51149312
N-(3-hydroxy-2-methylpropyl)-4-(methylsulfonylmethyl)benzamide
CID 65031706
N-[(1S)-1-(1-adamantyl)ethyl]-4-(methylsulfonylmethyl)benzamide
CID 7689154
N-[1-(3,4-diethoxyphenyl)ethyl]-4-(methylsulfonylmethyl)benzamide
CID 17459758
N'-(4-chlorobenzoyl)-4-(methylsulfonylmethyl)benzohydrazide
CID 9442397
4-(methylsulfonylmethyl)-N-[(2S)-1-pyrazol-1-ylpropan-2-yl]benzamide
CID 38607203
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(methylsulfonylmethyl)benzamide
CID 103890885
4-(2-aminopropyl)-N-propan-2-ylbenzamide
CID 170891728
2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-propan-2-ylguanidine
CID 111127340

Frequently Asked Questions

What is the IUPAC name of 4-(methylsulfonylmethyl)-N-propan-2-ylbenzamide?
The IUPAC name of 4-(methylsulfonylmethyl)-N-propan-2-ylbenzamide (CID 27648016) is 4-(methylsulfonylmethyl)-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-(methylsulfonylmethyl)-N-propan-2-ylbenzamide?
The canonical SMILES for 4-(methylsulfonylmethyl)-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccc(CS(C)(=O)=O)cc1.
What is the InChIKey of 4-(methylsulfonylmethyl)-N-propan-2-ylbenzamide?
The InChIKey is MKQUKPBFVIROMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-9(2)13-12(14)11-6-4-10(5-7-11)8-17(3,15)16/h4-7,9H,8H2,1-3H3,(H,13,14).
What are the key properties of 4-(methylsulfonylmethyl)-N-propan-2-ylbenzamide?
4-(methylsulfonylmethyl)-N-propan-2-ylbenzamide has a molecular weight of 255.34 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylsulfonylmethyl)-N-propan-2-ylbenzamide is sourced from PubChem (CID 27648016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).