N-[(1R)-2-(4-acetylpiperazin-1-yl)-1-(4-fluorophenyl)sulfonyl-2-oxoethyl]-3-methylbenzamide

C22H24FN3O5S — CID 51858094

IUPACN-[(1R)-2-(4-acetylpiperazin-1-yl)-1-(4-fluorophenyl)sulfonyl-2-oxoethyl]-3-methylbenzamide
SMILESCC(=O)N1CCN(C(=O)[C@H](NC(=O)c2cccc(C)c2)S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H24FN3O5S/c1-15-4-3-5-17(14-15)20(28)24-21(32(30,31)19-8-6-18(23)7-9-19)22(29)26-12-10-25(11-13-26)16(2)27/h3-9,14,21H,10-13H2,1-2H3,(H,24,28)/t21-/m1/s1
InChIKeySUQMWVPLRAEVOO-OAQYLSRUSA-N
MW461.52 g/mol
LogP1.35
Rot. Bonds5

About N-[(1R)-2-(4-acetylpiperazin-1-yl)-1-(4-fluorophenyl)sulfonyl-2-oxoethyl]-3-methylbenzamide

N-[(1R)-2-(4-acetylpiperazin-1-yl)-1-(4-fluorophenyl)sulfonyl-2-oxoethyl]-3-methylbenzamide (PubChem CID 51858094) has the molecular formula C22H24FN3O5S and a molecular weight of 461.52 g/mol. Its IUPAC name is N-[(1R)-2-(4-acetylpiperazin-1-yl)-1-(4-fluorophenyl)sulfonyl-2-oxoethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(1R)-2-(4-acetylpiperazin-1-yl)-1-(4-fluorophenyl)sulfonyl-2-oxoethyl]-3-methylbenzamide
PubChem CID51858094
Molecular FormulaC22H24FN3O5S
Molecular Weight461.52 g/mol
Exact Mass461.14
IUPAC NameN-[(1R)-2-(4-acetylpiperazin-1-yl)-1-(4-fluorophenyl)sulfonyl-2-oxoethyl]-3-methylbenzamide
SMILESCC(=O)N1CCN(C(=O)[C@H](NC(=O)c2cccc(C)c2)S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H24FN3O5S/c1-15-4-3-5-17(14-15)20(28)24-21(32(30,31)19-8-6-18(23)7-9-19)22(29)26-12-10-25(11-13-26)16(2)27/h3-9,14,21H,10-13H2,1-2H3,(H,24,28)/t21-/m1/s1
InChIKeySUQMWVPLRAEVOO-OAQYLSRUSA-N
XLogP1.35
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-(4-chlorophenyl)sulfonyl-2-oxo-2-(4-propanoylpiperazin-1-yl)ethyl]-3-methylbenzamide
CID 51858091
N-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 24537442
N-[(1S)-2-(4-butanoylpiperazin-1-yl)-1-(4-fluorophenyl)sulfonyl-2-oxoethyl]-3-chlorobenzamide
CID 51858020
N-[(1R)-2-(4-acetylpiperazin-1-yl)-1-(4-methylphenyl)sulfonyl-2-oxoethyl]-4-chlorobenzamide
CID 41201724
N-[(1S)-2-(4-acetylpiperazin-1-yl)-1-(4-methylphenyl)sulfonyl-2-oxoethyl]-2-methoxybenzamide
CID 51858156
N-[(1S)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-(4-methylphenyl)sulfonyl-2-oxoethyl]thiophene-2-carboxamide
CID 98173582
N-[(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide
CID 55943815
N-[(1S)-1-(4-fluorophenyl)sulfonyl-2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]furan-2-carboxamide
CID 42558382
N-[(2R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide
CID 26007115
N-[(1R)-1-(4-chlorophenyl)sulfonyl-2-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-oxoethyl]furan-2-carboxamide
CID 98173504
3-methyl-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzamide
CID 47337226
N-[(1S)-1-(benzenesulfonyl)-2-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-oxoethyl]furan-2-carboxamide
CID 41201756

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-(4-acetylpiperazin-1-yl)-1-(4-fluorophenyl)sulfonyl-2-oxoethyl]-3-methylbenzamide?
The IUPAC name of N-[(1R)-2-(4-acetylpiperazin-1-yl)-1-(4-fluorophenyl)sulfonyl-2-oxoethyl]-3-methylbenzamide (CID 51858094) is N-[(1R)-2-(4-acetylpiperazin-1-yl)-1-(4-fluorophenyl)sulfonyl-2-oxoethyl]-3-methylbenzamide.
What is the SMILES notation for N-[(1R)-2-(4-acetylpiperazin-1-yl)-1-(4-fluorophenyl)sulfonyl-2-oxoethyl]-3-methylbenzamide?
The canonical SMILES for N-[(1R)-2-(4-acetylpiperazin-1-yl)-1-(4-fluorophenyl)sulfonyl-2-oxoethyl]-3-methylbenzamide is CC(=O)N1CCN(C(=O)[C@H](NC(=O)c2cccc(C)c2)S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of N-[(1R)-2-(4-acetylpiperazin-1-yl)-1-(4-fluorophenyl)sulfonyl-2-oxoethyl]-3-methylbenzamide?
The InChIKey is SUQMWVPLRAEVOO-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H24FN3O5S/c1-15-4-3-5-17(14-15)20(28)24-21(32(30,31)19-8-6-18(23)7-9-19)22(29)26-12-10-25(11-13-26)16(2)27/h3-9,14,21H,10-13H2,1-2H3,(H,24,28)/t21-/m1/s1.
What are the key properties of N-[(1R)-2-(4-acetylpiperazin-1-yl)-1-(4-fluorophenyl)sulfonyl-2-oxoethyl]-3-methylbenzamide?
N-[(1R)-2-(4-acetylpiperazin-1-yl)-1-(4-fluorophenyl)sulfonyl-2-oxoethyl]-3-methylbenzamide has a molecular weight of 461.52 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-(4-acetylpiperazin-1-yl)-1-(4-fluorophenyl)sulfonyl-2-oxoethyl]-3-methylbenzamide is sourced from PubChem (CID 51858094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).