N-(4-bromo-3-methylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide

C22H26BrN3O4S — CID 25161831

IUPACN-(4-bromo-3-methylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)Nc3ccc(Br)c(C)c3)CC2)cc1
InChIInChI=1S/C22H26BrN3O4S/c1-16-3-6-19(7-4-16)31(29,30)26-13-11-25(12-14-26)22(28)10-9-21(27)24-18-5-8-20(23)17(2)15-18/h3-8,15H,9-14H2,1-2H3,(H,24,27)
InChIKeyRHVQGTBJFBDXJX-UHFFFAOYSA-N
MW508.44 g/mol
LogP3.32
Rot. Bonds6

About N-(4-bromo-3-methylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide

N-(4-bromo-3-methylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide (PubChem CID 25161831) has the molecular formula C22H26BrN3O4S and a molecular weight of 508.44 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
PubChem CID25161831
Molecular FormulaC22H26BrN3O4S
Molecular Weight508.44 g/mol
Exact Mass507.08
IUPAC NameN-(4-bromo-3-methylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)Nc3ccc(Br)c(C)c3)CC2)cc1
InChIInChI=1S/C22H26BrN3O4S/c1-16-3-6-19(7-4-16)31(29,30)26-13-11-25(12-14-26)22(28)10-9-21(27)24-18-5-8-20(23)17(2)15-18/h3-8,15H,9-14H2,1-2H3,(H,24,27)
InChIKeyRHVQGTBJFBDXJX-UHFFFAOYSA-N
XLogP3.32
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.44
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide (CID 25161831) is N-(4-bromo-3-methylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide is Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)Nc3ccc(Br)c(C)c3)CC2)cc1.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide?
The InChIKey is RHVQGTBJFBDXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O4S/c1-16-3-6-19(7-4-16)31(29,30)26-13-11-25(12-14-26)22(28)10-9-21(27)24-18-5-8-20(23)17(2)15-18/h3-8,15H,9-14H2,1-2H3,(H,24,27).
What are the key properties of N-(4-bromo-3-methylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide?
N-(4-bromo-3-methylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide has a molecular weight of 508.44 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide is sourced from PubChem (CID 25161831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).