3-amino-N-[2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-N-phenylbenzamide

C27H29FN4O4S — CID 22570067

IUPAC3-amino-N-[2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-N-phenylbenzamide
SMILESCc1ccc(C(=O)N(CC(=O)N2CCN(c3ccc(F)cc3S(C)(=O)=O)CC2)c2ccccc2)cc1N
InChIInChI=1S/C27H29FN4O4S/c1-19-8-9-20(16-23(19)29)27(34)32(22-6-4-3-5-7-22)18-26(33)31-14-12-30(13-15-31)24-11-10-21(28)17-25(24)37(2,35)36/h3-11,16-17H,12-15,18,29H2,1-2H3
InChIKeyIHNCVLGHLATEHR-UHFFFAOYSA-N
MW524.62 g/mol
LogP3.12
Rot. Bonds6

About 3-amino-N-[2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-N-phenylbenzamide

3-amino-N-[2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-N-phenylbenzamide (PubChem CID 22570067) has the molecular formula C27H29FN4O4S and a molecular weight of 524.62 g/mol. Its IUPAC name is 3-amino-N-[2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-N-phenylbenzamide.

Molecular Properties

Compound Name3-amino-N-[2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-N-phenylbenzamide
PubChem CID22570067
Molecular FormulaC27H29FN4O4S
Molecular Weight524.62 g/mol
Exact Mass524.19
IUPAC Name3-amino-N-[2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-N-phenylbenzamide
SMILESCc1ccc(C(=O)N(CC(=O)N2CCN(c3ccc(F)cc3S(C)(=O)=O)CC2)c2ccccc2)cc1N
InChIInChI=1S/C27H29FN4O4S/c1-19-8-9-20(16-23(19)29)27(34)32(22-6-4-3-5-7-22)18-26(33)31-14-12-30(13-15-31)24-11-10-21(28)17-25(24)37(2,35)36/h3-11,16-17H,12-15,18,29H2,1-2H3
InChIKeyIHNCVLGHLATEHR-UHFFFAOYSA-N
XLogP3.12
TPSA104.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[4-[[2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]-phenylcarbamoyl]phenyl] acetate
CID 22570066
N-[2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-N-phenylpyrazine-2-carboxamide
CID 22570095
N-(3-fluorophenyl)-4-methoxy-N-[2-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 54246030
N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-fluorophenyl)benzenesulfonamide
CID 126125669
(3-amino-4-methylphenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 28723517
N-(3-fluorophenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide
CID 4212038
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-methylphenyl)acetamide
CID 113167717
N-(3-fluorophenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]acetamide
CID 113177614
3-amino-N,4-dimethyl-N-phenylbenzamide
CID 16771335
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[N-(dimethylsulfamoyl)-4-fluoroanilino]ethanone
CID 50807994
N-(3-chloro-4-methylphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide
CID 1321162
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N,2,5-trimethylbenzenesulfonamide
CID 100781113

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-N-phenylbenzamide?
The IUPAC name of 3-amino-N-[2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-N-phenylbenzamide (CID 22570067) is 3-amino-N-[2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-N-phenylbenzamide.
What is the SMILES notation for 3-amino-N-[2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-N-phenylbenzamide?
The canonical SMILES for 3-amino-N-[2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-N-phenylbenzamide is Cc1ccc(C(=O)N(CC(=O)N2CCN(c3ccc(F)cc3S(C)(=O)=O)CC2)c2ccccc2)cc1N.
What is the InChIKey of 3-amino-N-[2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-N-phenylbenzamide?
The InChIKey is IHNCVLGHLATEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O4S/c1-19-8-9-20(16-23(19)29)27(34)32(22-6-4-3-5-7-22)18-26(33)31-14-12-30(13-15-31)24-11-10-21(28)17-25(24)37(2,35)36/h3-11,16-17H,12-15,18,29H2,1-2H3.
What are the key properties of 3-amino-N-[2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-N-phenylbenzamide?
3-amino-N-[2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-N-phenylbenzamide has a molecular weight of 524.62 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-N-phenylbenzamide is sourced from PubChem (CID 22570067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).