N-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide

C27H30ClN3O4S — CID 30144458

IUPACN-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C27H30ClN3O4S/c1-2-35-24-11-13-25(14-12-24)36(33,34)29-26(19-21-7-4-3-5-8-21)27(32)31-17-15-30(16-18-31)23-10-6-9-22(28)20-23/h3-14,20,26,29H,2,15-19H2,1H3/t26-/m0/s1
InChIKeyUHBABUIQZFUBHK-SANMLTNESA-N
MW528.07 g/mol
LogP3.98
Rot. Bonds9

About N-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide

N-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide (PubChem CID 30144458) has the molecular formula C27H30ClN3O4S and a molecular weight of 528.07 g/mol. Its IUPAC name is N-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide
PubChem CID30144458
Molecular FormulaC27H30ClN3O4S
Molecular Weight528.07 g/mol
Exact Mass527.16
IUPAC NameN-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C27H30ClN3O4S/c1-2-35-24-11-13-25(14-12-24)36(33,34)29-26(19-21-7-4-3-5-8-21)27(32)31-17-15-30(16-18-31)23-10-6-9-22(28)20-23/h3-14,20,26,29H,2,15-19H2,1H3/t26-/m0/s1
InChIKeyUHBABUIQZFUBHK-SANMLTNESA-N
XLogP3.98
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.07
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethoxy-N-[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 30144454
4-ethoxy-N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 30144445
4-ethoxy-N-[(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 30144466
2,5-dichloro-N-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 94862790
N-[1-oxo-3-phenyl-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide
CID 43888849
N-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide
CID 43889147
4-ethoxy-N-[(2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-methylbenzenesulfonamide
CID 94862919
N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide
CID 94862956
3-chloro-N-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide
CID 43889236
4-fluoro-N-[(2R)-1-oxo-3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-yl]benzenesulfonamide
CID 94862892
3,4-dimethoxy-N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 94862831
N-(3,5-dichlorophenyl)-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43891475

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide?
The IUPAC name of N-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide (CID 30144458) is N-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide.
What is the SMILES notation for N-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide?
The canonical SMILES for N-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide is CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of N-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide?
The InChIKey is UHBABUIQZFUBHK-SANMLTNESA-N. The full InChI is InChI=1S/C27H30ClN3O4S/c1-2-35-24-11-13-25(14-12-24)36(33,34)29-26(19-21-7-4-3-5-8-21)27(32)31-17-15-30(16-18-31)23-10-6-9-22(28)20-23/h3-14,20,26,29H,2,15-19H2,1H3/t26-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide?
N-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide has a molecular weight of 528.07 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide is sourced from PubChem (CID 30144458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).