4-(methylsulfonylmethyl)-N-(2-propan-2-ylphenyl)benzamide

C18H21NO3S — CID 9094036

IUPAC4-(methylsulfonylmethyl)-N-(2-propan-2-ylphenyl)benzamide
SMILESCC(C)c1ccccc1NC(=O)c1ccc(CS(C)(=O)=O)cc1
InChIInChI=1S/C18H21NO3S/c1-13(2)16-6-4-5-7-17(16)19-18(20)15-10-8-14(9-11-15)12-23(3,21)22/h4-11,13H,12H2,1-3H3,(H,19,20)
InChIKeyXNZWSOKCZRTRTP-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.61
Rot. Bonds5

About 4-(methylsulfonylmethyl)-N-(2-propan-2-ylphenyl)benzamide

4-(methylsulfonylmethyl)-N-(2-propan-2-ylphenyl)benzamide (PubChem CID 9094036) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 4-(methylsulfonylmethyl)-N-(2-propan-2-ylphenyl)benzamide.

Molecular Properties

Compound Name4-(methylsulfonylmethyl)-N-(2-propan-2-ylphenyl)benzamide
PubChem CID9094036
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name4-(methylsulfonylmethyl)-N-(2-propan-2-ylphenyl)benzamide
SMILESCC(C)c1ccccc1NC(=O)c1ccc(CS(C)(=O)=O)cc1
InChIInChI=1S/C18H21NO3S/c1-13(2)16-6-4-5-7-17(16)19-18(20)15-10-8-14(9-11-15)12-23(3,21)22/h4-11,13H,12H2,1-3H3,(H,19,20)
InChIKeyXNZWSOKCZRTRTP-UHFFFAOYSA-N
XLogP3.61
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 ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-acetylphenyl)-4-(methylsulfonylmethyl)benzamide
CID 26067648
4-(methanesulfonamido)-N-(2-propan-2-ylphenyl)benzamide
CID 51179900
N-(2-propan-2-ylphenyl)benzamide
CID 723391
4-(methylsulfonylmethyl)-N-(2-phenylsulfanylphenyl)benzamide
CID 51316561
4-N-propan-2-yl-1-N-(2-propan-2-ylphenyl)benzene-1,4-dicarboxamide
CID 109043167
4-N-(2-fluorophenyl)-1-N-(2-propan-2-ylphenyl)benzene-1,4-dicarboxamide
CID 109049811
4-(methylamino)-N-(2-propan-2-ylphenyl)benzamide
CID 62185459
4-(2-methylpropylsulfamoyl)-N-(2-propan-2-ylphenyl)benzamide
CID 109058952
4-N-(2-propan-2-ylphenyl)-1-N-propylbenzene-1,4-dicarboxamide
CID 109042975
N-[1-(2-bromophenyl)ethyl]-4-(methylsulfonylmethyl)benzamide
CID 51149312
1-N-butyl-4-N-(2-propan-2-ylphenyl)benzene-1,4-dicarboxamide
CID 109043746
3,5-diamino-N-(2-propan-2-ylphenyl)benzamide
CID 61092144

Frequently Asked Questions

What is the IUPAC name of 4-(methylsulfonylmethyl)-N-(2-propan-2-ylphenyl)benzamide?
The IUPAC name of 4-(methylsulfonylmethyl)-N-(2-propan-2-ylphenyl)benzamide (CID 9094036) is 4-(methylsulfonylmethyl)-N-(2-propan-2-ylphenyl)benzamide.
What is the SMILES notation for 4-(methylsulfonylmethyl)-N-(2-propan-2-ylphenyl)benzamide?
The canonical SMILES for 4-(methylsulfonylmethyl)-N-(2-propan-2-ylphenyl)benzamide is CC(C)c1ccccc1NC(=O)c1ccc(CS(C)(=O)=O)cc1.
What is the InChIKey of 4-(methylsulfonylmethyl)-N-(2-propan-2-ylphenyl)benzamide?
The InChIKey is XNZWSOKCZRTRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-13(2)16-6-4-5-7-17(16)19-18(20)15-10-8-14(9-11-15)12-23(3,21)22/h4-11,13H,12H2,1-3H3,(H,19,20).
What are the key properties of 4-(methylsulfonylmethyl)-N-(2-propan-2-ylphenyl)benzamide?
4-(methylsulfonylmethyl)-N-(2-propan-2-ylphenyl)benzamide has a molecular weight of 331.44 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylsulfonylmethyl)-N-(2-propan-2-ylphenyl)benzamide is sourced from PubChem (CID 9094036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).