N-(2,4-difluorophenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide

C21H23F2N3O4S — CID 2112121

IUPACN-(2,4-difluorophenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)Nc3ccc(F)cc3F)CC2)cc1
InChIInChI=1S/C21H23F2N3O4S/c1-15-2-5-17(6-3-15)31(29,30)26-12-10-25(11-13-26)21(28)9-8-20(27)24-19-7-4-16(22)14-18(19)23/h2-7,14H,8-13H2,1H3,(H,24,27)
InChIKeyNMRANPZRUFMNCZ-UHFFFAOYSA-N
MW451.50 g/mol
LogP2.53
Rot. Bonds6

About N-(2,4-difluorophenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide

N-(2,4-difluorophenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide (PubChem CID 2112121) has the molecular formula C21H23F2N3O4S and a molecular weight of 451.50 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
PubChem CID2112121
Molecular FormulaC21H23F2N3O4S
Molecular Weight451.50 g/mol
Exact Mass451.14
IUPAC NameN-(2,4-difluorophenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)Nc3ccc(F)cc3F)CC2)cc1
InChIInChI=1S/C21H23F2N3O4S/c1-15-2-5-17(6-3-15)31(29,30)26-12-10-25(11-13-26)21(28)9-8-20(27)24-19-7-4-16(22)14-18(19)23/h2-7,14H,8-13H2,1H3,(H,24,27)
InChIKeyNMRANPZRUFMNCZ-UHFFFAOYSA-N
XLogP2.53
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide?
The IUPAC name of N-(2,4-difluorophenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide (CID 2112121) is N-(2,4-difluorophenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide?
The canonical SMILES for N-(2,4-difluorophenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide is Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)Nc3ccc(F)cc3F)CC2)cc1.
What is the InChIKey of N-(2,4-difluorophenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide?
The InChIKey is NMRANPZRUFMNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O4S/c1-15-2-5-17(6-3-15)31(29,30)26-12-10-25(11-13-26)21(28)9-8-20(27)24-19-7-4-16(22)14-18(19)23/h2-7,14H,8-13H2,1H3,(H,24,27).
What are the key properties of N-(2,4-difluorophenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide?
N-(2,4-difluorophenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide has a molecular weight of 451.50 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide is sourced from PubChem (CID 2112121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).