2-(3-bromo-4-methylsulfonylphenyl)-3-cyclopentyl-N-(2-methylpyrimidin-4-yl)propanamide

C20H24BrN3O3S — CID 22315256

IUPAC2-(3-bromo-4-methylsulfonylphenyl)-3-cyclopentyl-N-(2-methylpyrimidin-4-yl)propanamide
SMILESCc1nccc(NC(=O)C(CC2CCCC2)c2ccc(S(C)(=O)=O)c(Br)c2)n1
InChIInChI=1S/C20H24BrN3O3S/c1-13-22-10-9-19(23-13)24-20(25)16(11-14-5-3-4-6-14)15-7-8-18(17(21)12-15)28(2,26)27/h7-10,12,14,16H,3-6,11H2,1-2H3,(H,22,23,24,25)
InChIKeyGEHQJNCPBIGODE-UHFFFAOYSA-N
MW466.40 g/mol
LogP4.25
Rot. Bonds6

About 2-(3-bromo-4-methylsulfonylphenyl)-3-cyclopentyl-N-(2-methylpyrimidin-4-yl)propanamide

2-(3-bromo-4-methylsulfonylphenyl)-3-cyclopentyl-N-(2-methylpyrimidin-4-yl)propanamide (PubChem CID 22315256) has the molecular formula C20H24BrN3O3S and a molecular weight of 466.40 g/mol. Its IUPAC name is 2-(3-bromo-4-methylsulfonylphenyl)-3-cyclopentyl-N-(2-methylpyrimidin-4-yl)propanamide.

Molecular Properties

Compound Name2-(3-bromo-4-methylsulfonylphenyl)-3-cyclopentyl-N-(2-methylpyrimidin-4-yl)propanamide
PubChem CID22315256
Molecular FormulaC20H24BrN3O3S
Molecular Weight466.40 g/mol
Exact Mass465.07
IUPAC Name2-(3-bromo-4-methylsulfonylphenyl)-3-cyclopentyl-N-(2-methylpyrimidin-4-yl)propanamide
SMILESCc1nccc(NC(=O)C(CC2CCCC2)c2ccc(S(C)(=O)=O)c(Br)c2)n1
InChIInChI=1S/C20H24BrN3O3S/c1-13-22-10-9-19(23-13)24-20(25)16(11-14-5-3-4-6-14)15-7-8-18(17(21)12-15)28(2,26)27/h7-10,12,14,16H,3-6,11H2,1-2H3,(H,22,23,24,25)
InChIKeyGEHQJNCPBIGODE-UHFFFAOYSA-N
XLogP4.25
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.40
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methylsulfonylphenyl)-3-cyclopentyl-N-(2-methylpyrimidin-4-yl)propanamide?
The IUPAC name of 2-(3-bromo-4-methylsulfonylphenyl)-3-cyclopentyl-N-(2-methylpyrimidin-4-yl)propanamide (CID 22315256) is 2-(3-bromo-4-methylsulfonylphenyl)-3-cyclopentyl-N-(2-methylpyrimidin-4-yl)propanamide.
What is the SMILES notation for 2-(3-bromo-4-methylsulfonylphenyl)-3-cyclopentyl-N-(2-methylpyrimidin-4-yl)propanamide?
The canonical SMILES for 2-(3-bromo-4-methylsulfonylphenyl)-3-cyclopentyl-N-(2-methylpyrimidin-4-yl)propanamide is Cc1nccc(NC(=O)C(CC2CCCC2)c2ccc(S(C)(=O)=O)c(Br)c2)n1.
What is the InChIKey of 2-(3-bromo-4-methylsulfonylphenyl)-3-cyclopentyl-N-(2-methylpyrimidin-4-yl)propanamide?
The InChIKey is GEHQJNCPBIGODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3O3S/c1-13-22-10-9-19(23-13)24-20(25)16(11-14-5-3-4-6-14)15-7-8-18(17(21)12-15)28(2,26)27/h7-10,12,14,16H,3-6,11H2,1-2H3,(H,22,23,24,25).
What are the key properties of 2-(3-bromo-4-methylsulfonylphenyl)-3-cyclopentyl-N-(2-methylpyrimidin-4-yl)propanamide?
2-(3-bromo-4-methylsulfonylphenyl)-3-cyclopentyl-N-(2-methylpyrimidin-4-yl)propanamide has a molecular weight of 466.40 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methylsulfonylphenyl)-3-cyclopentyl-N-(2-methylpyrimidin-4-yl)propanamide is sourced from PubChem (CID 22315256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).