4-ethoxy-N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide

C27H30FN3O4S — CID 30144445

IUPAC4-ethoxy-N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C27H30FN3O4S/c1-2-35-22-12-14-23(15-13-22)36(33,34)29-25(20-21-8-4-3-5-9-21)27(32)31-18-16-30(17-19-31)26-11-7-6-10-24(26)28/h3-15,25,29H,2,16-20H2,1H3/t25-/m0/s1
InChIKeyXBJWBIRYARFUFW-VWLOTQADSA-N
MW511.62 g/mol
LogP3.46
Rot. Bonds9

About 4-ethoxy-N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide

4-ethoxy-N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide (PubChem CID 30144445) has the molecular formula C27H30FN3O4S and a molecular weight of 511.62 g/mol. Its IUPAC name is 4-ethoxy-N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-ethoxy-N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
PubChem CID30144445
Molecular FormulaC27H30FN3O4S
Molecular Weight511.62 g/mol
Exact Mass511.19
IUPAC Name4-ethoxy-N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C27H30FN3O4S/c1-2-35-22-12-14-23(15-13-22)36(33,34)29-25(20-21-8-4-3-5-9-21)27(32)31-18-16-30(17-19-31)26-11-7-6-10-24(26)28/h3-15,25,29H,2,16-20H2,1H3/t25-/m0/s1
InChIKeyXBJWBIRYARFUFW-VWLOTQADSA-N
XLogP3.46
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethoxy-N-[(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 30144466
4-fluoro-N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 30143593
4-ethoxy-N-[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 30144454
4-ethoxy-N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-methylbenzenesulfonamide
CID 43889098
N-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide
CID 30144458
3-chloro-N-[(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-methoxybenzenesulfonamide
CID 94862849
N-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide
CID 43889147
N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 43888907
N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide
CID 94862956
N-[(2R)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-ethoxy-3-methylbenzenesulfonamide
CID 30144179
N-[1-oxo-3-phenyl-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide
CID 43888849
methyl 2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 78516433

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide?
The IUPAC name of 4-ethoxy-N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide (CID 30144445) is 4-ethoxy-N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-ethoxy-N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-ethoxy-N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide is CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(c3ccccc3F)CC2)cc1.
What is the InChIKey of 4-ethoxy-N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide?
The InChIKey is XBJWBIRYARFUFW-VWLOTQADSA-N. The full InChI is InChI=1S/C27H30FN3O4S/c1-2-35-22-12-14-23(15-13-22)36(33,34)29-25(20-21-8-4-3-5-9-21)27(32)31-18-16-30(17-19-31)26-11-7-6-10-24(26)28/h3-15,25,29H,2,16-20H2,1H3/t25-/m0/s1.
What are the key properties of 4-ethoxy-N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide?
4-ethoxy-N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide has a molecular weight of 511.62 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide is sourced from PubChem (CID 30144445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).