N-(5-bromopyrazin-2-yl)-2-(3-chloro-4-methylsulfonylphenyl)-3-(4-oxocyclohexyl)propanamide

C20H21BrClN3O4S — CID 10029482

IUPACN-(5-bromopyrazin-2-yl)-2-(3-chloro-4-methylsulfonylphenyl)-3-(4-oxocyclohexyl)propanamide
SMILESCS(=O)(=O)c1ccc(C(CC2CCC(=O)CC2)C(=O)Nc2cnc(Br)cn2)cc1Cl
InChIInChI=1S/C20H21BrClN3O4S/c1-30(28,29)17-7-4-13(9-16(17)22)15(8-12-2-5-14(26)6-3-12)20(27)25-19-11-23-18(21)10-24-19/h4,7,9-12,15H,2-3,5-6,8H2,1H3,(H,24,25,27)
InChIKeyRYCHCSPJUJAUPK-UHFFFAOYSA-N
MW514.83 g/mol
LogP4.17
Rot. Bonds6

About N-(5-bromopyrazin-2-yl)-2-(3-chloro-4-methylsulfonylphenyl)-3-(4-oxocyclohexyl)propanamide

N-(5-bromopyrazin-2-yl)-2-(3-chloro-4-methylsulfonylphenyl)-3-(4-oxocyclohexyl)propanamide (PubChem CID 10029482) has the molecular formula C20H21BrClN3O4S and a molecular weight of 514.83 g/mol. Its IUPAC name is N-(5-bromopyrazin-2-yl)-2-(3-chloro-4-methylsulfonylphenyl)-3-(4-oxocyclohexyl)propanamide.

Molecular Properties

Compound NameN-(5-bromopyrazin-2-yl)-2-(3-chloro-4-methylsulfonylphenyl)-3-(4-oxocyclohexyl)propanamide
PubChem CID10029482
Molecular FormulaC20H21BrClN3O4S
Molecular Weight514.83 g/mol
Exact Mass513.01
IUPAC NameN-(5-bromopyrazin-2-yl)-2-(3-chloro-4-methylsulfonylphenyl)-3-(4-oxocyclohexyl)propanamide
SMILESCS(=O)(=O)c1ccc(C(CC2CCC(=O)CC2)C(=O)Nc2cnc(Br)cn2)cc1Cl
InChIInChI=1S/C20H21BrClN3O4S/c1-30(28,29)17-7-4-13(9-16(17)22)15(8-12-2-5-14(26)6-3-12)20(27)25-19-11-23-18(21)10-24-19/h4,7,9-12,15H,2-3,5-6,8H2,1H3,(H,24,25,27)
InChIKeyRYCHCSPJUJAUPK-UHFFFAOYSA-N
XLogP4.17
TPSA106.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.83
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromopyrazin-2-yl)-2-(3-chloro-4-methylsulfonylphenyl)-3-(4-oxocyclohexyl)propanamide?
The IUPAC name of N-(5-bromopyrazin-2-yl)-2-(3-chloro-4-methylsulfonylphenyl)-3-(4-oxocyclohexyl)propanamide (CID 10029482) is N-(5-bromopyrazin-2-yl)-2-(3-chloro-4-methylsulfonylphenyl)-3-(4-oxocyclohexyl)propanamide.
What is the SMILES notation for N-(5-bromopyrazin-2-yl)-2-(3-chloro-4-methylsulfonylphenyl)-3-(4-oxocyclohexyl)propanamide?
The canonical SMILES for N-(5-bromopyrazin-2-yl)-2-(3-chloro-4-methylsulfonylphenyl)-3-(4-oxocyclohexyl)propanamide is CS(=O)(=O)c1ccc(C(CC2CCC(=O)CC2)C(=O)Nc2cnc(Br)cn2)cc1Cl.
What is the InChIKey of N-(5-bromopyrazin-2-yl)-2-(3-chloro-4-methylsulfonylphenyl)-3-(4-oxocyclohexyl)propanamide?
The InChIKey is RYCHCSPJUJAUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrClN3O4S/c1-30(28,29)17-7-4-13(9-16(17)22)15(8-12-2-5-14(26)6-3-12)20(27)25-19-11-23-18(21)10-24-19/h4,7,9-12,15H,2-3,5-6,8H2,1H3,(H,24,25,27).
What are the key properties of N-(5-bromopyrazin-2-yl)-2-(3-chloro-4-methylsulfonylphenyl)-3-(4-oxocyclohexyl)propanamide?
N-(5-bromopyrazin-2-yl)-2-(3-chloro-4-methylsulfonylphenyl)-3-(4-oxocyclohexyl)propanamide has a molecular weight of 514.83 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromopyrazin-2-yl)-2-(3-chloro-4-methylsulfonylphenyl)-3-(4-oxocyclohexyl)propanamide is sourced from PubChem (CID 10029482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).