N-(3-fluorophenyl)-4-methoxy-N-[2-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]benzamide

C27H28FN3O5S — CID 54246030

IUPACN-(3-fluorophenyl)-4-methoxy-N-[2-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]benzamide
SMILESCOc1ccc(C(=O)N(CC(=O)N2CCN(c3ccccc3S(C)(=O)=O)CC2)c2cccc(F)c2)cc1
InChIInChI=1S/C27H28FN3O5S/c1-36-23-12-10-20(11-13-23)27(33)31(22-7-5-6-21(28)18-22)19-26(32)30-16-14-29(15-17-30)24-8-3-4-9-25(24)37(2,34)35/h3-13,18H,14-17,19H2,1-2H3
InChIKeyQTIGVGMBQBETBZ-UHFFFAOYSA-N
MW525.60 g/mol
LogP3.23
Rot. Bonds7

About N-(3-fluorophenyl)-4-methoxy-N-[2-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]benzamide

N-(3-fluorophenyl)-4-methoxy-N-[2-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]benzamide (PubChem CID 54246030) has the molecular formula C27H28FN3O5S and a molecular weight of 525.60 g/mol. Its IUPAC name is N-(3-fluorophenyl)-4-methoxy-N-[2-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-4-methoxy-N-[2-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]benzamide
PubChem CID54246030
Molecular FormulaC27H28FN3O5S
Molecular Weight525.60 g/mol
Exact Mass525.17
IUPAC NameN-(3-fluorophenyl)-4-methoxy-N-[2-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]benzamide
SMILESCOc1ccc(C(=O)N(CC(=O)N2CCN(c3ccccc3S(C)(=O)=O)CC2)c2cccc(F)c2)cc1
InChIInChI=1S/C27H28FN3O5S/c1-36-23-12-10-20(11-13-23)27(33)31(22-7-5-6-21(28)18-22)19-26(32)30-16-14-29(15-17-30)24-8-3-4-9-25(24)37(2,34)35/h3-13,18H,14-17,19H2,1-2H3
InChIKeyQTIGVGMBQBETBZ-UHFFFAOYSA-N
XLogP3.23
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.60
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[[2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]-phenylcarbamoyl]phenyl] acetate
CID 22570066
3-amino-N-[2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-N-phenylbenzamide
CID 22570067
N-[2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-N-phenylpyrazine-2-carboxamide
CID 22570095
N-(3-fluorophenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]acetamide
CID 113177614
4-methoxy-N-[2-[4-(1-methylpyrrolidin-3-yl)piperazin-1-yl]-2-oxoethyl]-N-phenylbenzamide
CID 22321844
N-[2-(4-formylpiperidin-1-yl)-2-oxoethyl]-4-methoxy-N-phenylbenzamide
CID 22570010
N-(3-fluorophenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide
CID 4212038
N-(3-cyanophenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 113180909
2,5-dimethoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide
CID 45375573
ethyl 4-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate
CID 1006889
N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-N-(3-fluorophenyl)methanesulfonamide
CID 1090625
2-(3-fluorophenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 26534618

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-4-methoxy-N-[2-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]benzamide?
The IUPAC name of N-(3-fluorophenyl)-4-methoxy-N-[2-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]benzamide (CID 54246030) is N-(3-fluorophenyl)-4-methoxy-N-[2-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]benzamide.
What is the SMILES notation for N-(3-fluorophenyl)-4-methoxy-N-[2-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]benzamide?
The canonical SMILES for N-(3-fluorophenyl)-4-methoxy-N-[2-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]benzamide is COc1ccc(C(=O)N(CC(=O)N2CCN(c3ccccc3S(C)(=O)=O)CC2)c2cccc(F)c2)cc1.
What is the InChIKey of N-(3-fluorophenyl)-4-methoxy-N-[2-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]benzamide?
The InChIKey is QTIGVGMBQBETBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O5S/c1-36-23-12-10-20(11-13-23)27(33)31(22-7-5-6-21(28)18-22)19-26(32)30-16-14-29(15-17-30)24-8-3-4-9-25(24)37(2,34)35/h3-13,18H,14-17,19H2,1-2H3.
What are the key properties of N-(3-fluorophenyl)-4-methoxy-N-[2-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]benzamide?
N-(3-fluorophenyl)-4-methoxy-N-[2-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]benzamide has a molecular weight of 525.60 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-4-methoxy-N-[2-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 54246030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).