N-[2,6-di(propan-2-yl)phenyl]-2-methyl-5-methylsulfonylbenzamide

C21H27NO3S — CID 26102414

IUPACN-[2,6-di(propan-2-yl)phenyl]-2-methyl-5-methylsulfonylbenzamide
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C21H27NO3S/c1-13(2)17-8-7-9-18(14(3)4)20(17)22-21(23)19-12-16(26(6,24)25)11-10-15(19)5/h7-14H,1-6H3,(H,22,23)
InChIKeyGKFURCMBXIJTBI-UHFFFAOYSA-N
MW373.52 g/mol
LogP4.90
Rot. Bonds5

About N-[2,6-di(propan-2-yl)phenyl]-2-methyl-5-methylsulfonylbenzamide

N-[2,6-di(propan-2-yl)phenyl]-2-methyl-5-methylsulfonylbenzamide (PubChem CID 26102414) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]-2-methyl-5-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2,6-di(propan-2-yl)phenyl]-2-methyl-5-methylsulfonylbenzamide
PubChem CID26102414
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC NameN-[2,6-di(propan-2-yl)phenyl]-2-methyl-5-methylsulfonylbenzamide
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C21H27NO3S/c1-13(2)17-8-7-9-18(14(3)4)20(17)22-21(23)19-12-16(26(6,24)25)11-10-15(19)5/h7-14H,1-6H3,(H,22,23)
InChIKeyGKFURCMBXIJTBI-UHFFFAOYSA-N
XLogP4.90
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,6-diethylphenyl)-2-methyl-5-methylsulfonylbenzamide
CID 26880459
2-methyl-N-(3-methylphenyl)-5-methylsulfonylbenzamide
CID 9341567
N-(2,5-dimethylphenyl)-2-methyl-5-methylsulfonylbenzamide
CID 26909371
N-(3-fluorophenyl)-2-methyl-5-methylsulfonylbenzamide
CID 9412429
2-methyl-N-[2-(2-methylpropanoylamino)ethyl]-5-methylsulfonylbenzamide
CID 78779008
N-[(2S)-2-hydroxypropyl]-2-methyl-5-methylsulfonylbenzamide
CID 83029859
5-(diethylsulfamoyl)-N-[2,6-di(propan-2-yl)phenyl]-2-fluorobenzamide
CID 26102432
N-benzhydryl-2-methyl-5-methylsulfonylbenzamide
CID 27254371
N-(3-chloro-4-methylphenyl)-2-methyl-5-methylsulfonylbenzamide
CID 26087165
5-(diethylsulfamoyl)-2-fluoro-N-(2-methyl-6-propan-2-ylphenyl)benzamide
CID 26218803
N-[2,6-di(propan-2-yl)phenyl]-2-hydroxybenzamide
CID 121296745
N-[(1S)-1-cyclopropylethyl]-2-methyl-5-methylsulfonylbenzamide
CID 27884542

Frequently Asked Questions

What is the IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-2-methyl-5-methylsulfonylbenzamide?
The IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-2-methyl-5-methylsulfonylbenzamide (CID 26102414) is N-[2,6-di(propan-2-yl)phenyl]-2-methyl-5-methylsulfonylbenzamide.
What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]-2-methyl-5-methylsulfonylbenzamide?
The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]-2-methyl-5-methylsulfonylbenzamide is Cc1ccc(S(C)(=O)=O)cc1C(=O)Nc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]-2-methyl-5-methylsulfonylbenzamide?
The InChIKey is GKFURCMBXIJTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3S/c1-13(2)17-8-7-9-18(14(3)4)20(17)22-21(23)19-12-16(26(6,24)25)11-10-15(19)5/h7-14H,1-6H3,(H,22,23).
What are the key properties of N-[2,6-di(propan-2-yl)phenyl]-2-methyl-5-methylsulfonylbenzamide?
N-[2,6-di(propan-2-yl)phenyl]-2-methyl-5-methylsulfonylbenzamide has a molecular weight of 373.52 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-di(propan-2-yl)phenyl]-2-methyl-5-methylsulfonylbenzamide is sourced from PubChem (CID 26102414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).