N-[(4-fluorophenyl)methyl]-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide

C22H26FN3O4S — CID 3640782

IUPACN-[(4-fluorophenyl)methyl]-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)NCc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H26FN3O4S/c1-17-2-8-20(9-3-17)31(29,30)26-14-12-25(13-15-26)22(28)11-10-21(27)24-16-18-4-6-19(23)7-5-18/h2-9H,10-16H2,1H3,(H,24,27)
InChIKeyRLCSQNGPMRVJQV-UHFFFAOYSA-N
MW447.53 g/mol
LogP2.06
Rot. Bonds7

About N-[(4-fluorophenyl)methyl]-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide

N-[(4-fluorophenyl)methyl]-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide (PubChem CID 3640782) has the molecular formula C22H26FN3O4S and a molecular weight of 447.53 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
PubChem CID3640782
Molecular FormulaC22H26FN3O4S
Molecular Weight447.53 g/mol
Exact Mass447.16
IUPAC NameN-[(4-fluorophenyl)methyl]-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)NCc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H26FN3O4S/c1-17-2-8-20(9-3-17)31(29,30)26-14-12-25(13-15-26)22(28)11-10-21(27)24-16-18-4-6-19(23)7-5-18/h2-9H,10-16H2,1H3,(H,24,27)
InChIKeyRLCSQNGPMRVJQV-UHFFFAOYSA-N
XLogP2.06
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide (CID 3640782) is N-[(4-fluorophenyl)methyl]-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide is Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)NCc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide?
The InChIKey is RLCSQNGPMRVJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O4S/c1-17-2-8-20(9-3-17)31(29,30)26-14-12-25(13-15-26)22(28)11-10-21(27)24-16-18-4-6-19(23)7-5-18/h2-9H,10-16H2,1H3,(H,24,27).
What are the key properties of N-[(4-fluorophenyl)methyl]-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide?
N-[(4-fluorophenyl)methyl]-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide has a molecular weight of 447.53 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide is sourced from PubChem (CID 3640782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).