N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide

C28H32FN3O3S — CID 43888907

IUPACN-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC(Cc2ccccc2)C(=O)N2CCN(c3ccccc3F)CC2)c(C)c1
InChIInChI=1S/C28H32FN3O3S/c1-20-17-21(2)27(22(3)18-20)36(34,35)30-25(19-23-9-5-4-6-10-23)28(33)32-15-13-31(14-16-32)26-12-8-7-11-24(26)29/h4-12,17-18,25,30H,13-16,19H2,1-3H3
InChIKeyCSCJFOVIHMQKIS-UHFFFAOYSA-N
MW509.65 g/mol
LogP3.99
Rot. Bonds7

About N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide

N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 43888907) has the molecular formula C28H32FN3O3S and a molecular weight of 509.65 g/mol. Its IUPAC name is N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID43888907
Molecular FormulaC28H32FN3O3S
Molecular Weight509.65 g/mol
Exact Mass509.21
IUPAC NameN-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC(Cc2ccccc2)C(=O)N2CCN(c3ccccc3F)CC2)c(C)c1
InChIInChI=1S/C28H32FN3O3S/c1-20-17-21(2)27(22(3)18-20)36(34,35)30-25(19-23-9-5-4-6-10-23)28(33)32-15-13-31(14-16-32)26-12-8-7-11-24(26)29/h4-12,17-18,25,30H,13-16,19H2,1-3H3
InChIKeyCSCJFOVIHMQKIS-UHFFFAOYSA-N
XLogP3.99
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 30143593
2,4,6-trimethyl-N-[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 30142954
4-ethoxy-N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-methylbenzenesulfonamide
CID 43889098
4-ethoxy-N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 30144445
3-chloro-N-[(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-methoxybenzenesulfonamide
CID 94862849
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 30143013
N-[(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 98209513
2,5-dichloro-N-[(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 94862792
tert-butyl N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 31806428
4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid
CID 46291947
2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid
CID 50766307
N-[1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2-methoxy-5-methylbenzenesulfonamide
CID 43889005

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide (CID 43888907) is N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NC(Cc2ccccc2)C(=O)N2CCN(c3ccccc3F)CC2)c(C)c1.
What is the InChIKey of N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is CSCJFOVIHMQKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O3S/c1-20-17-21(2)27(22(3)18-20)36(34,35)30-25(19-23-9-5-4-6-10-23)28(33)32-15-13-31(14-16-32)26-12-8-7-11-24(26)29/h4-12,17-18,25,30H,13-16,19H2,1-3H3.
What are the key properties of N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 509.65 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 43888907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).