[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate

C23H28ClN3O5S — CID 15945007

IUPAC[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
SMILESCC(C)[C@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)OCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H28ClN3O5S/c1-17(2)22(25-33(30,31)20-10-6-7-18(24)15-20)23(29)32-16-21(28)27-13-11-26(12-14-27)19-8-4-3-5-9-19/h3-10,15,17,22,25H,11-14,16H2,1-2H3/t22-/m0/s1
InChIKeyNBWMKXPHKQEXGM-QFIPXVFZSA-N
MW494.01 g/mol
LogP2.53
Rot. Bonds8

About [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate

[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate (PubChem CID 15945007) has the molecular formula C23H28ClN3O5S and a molecular weight of 494.01 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
PubChem CID15945007
Molecular FormulaC23H28ClN3O5S
Molecular Weight494.01 g/mol
Exact Mass493.14
IUPAC Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
SMILESCC(C)[C@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)OCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H28ClN3O5S/c1-17(2)22(25-33(30,31)20-10-6-7-18(24)15-20)23(29)32-16-21(28)27-13-11-26(12-14-27)19-8-4-3-5-9-19/h3-10,15,17,22,25H,11-14,16H2,1-2H3/t22-/m0/s1
InChIKeyNBWMKXPHKQEXGM-QFIPXVFZSA-N
XLogP2.53
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.01
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-Chlorophenyl)sulfonyl-methylamino]acetic acid (2-anilino-2-oxoethyl) ester
CID 2363156
1-[2-Chloro-4-(morpholine-4-sulfonyl)-phenyl]-piperidine-4-carboxylic acid propylamide
CID 3227693
[2-[4-Chloro-3-[ethyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] cyclopropanecarboxylate
CID 4645455
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2411156
[1-(4-Morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
CID 2999038
1-[2-Chloro-4-(morpholine-4-sulfonyl)-phenyl]-piperidine-4-carboxylic acid isobutyl-amide
CID 650157
[2-Oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 2552849
[2-Oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 3583009
[2-[4-(Dimethylamino)anilino]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 3923053
[2-Oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate
CID 3937999
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 4679055
[2-Oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-[(2,6-dichlorophenyl)sulfonylamino]acetate
CID 5157220

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate?
The IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate (CID 15945007) is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate?
The canonical SMILES for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate is CC(C)[C@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)OCC(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate?
The InChIKey is NBWMKXPHKQEXGM-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H28ClN3O5S/c1-17(2)22(25-33(30,31)20-10-6-7-18(24)15-20)23(29)32-16-21(28)27-13-11-26(12-14-27)19-8-4-3-5-9-19/h3-10,15,17,22,25H,11-14,16H2,1-2H3/t22-/m0/s1.
What are the key properties of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate?
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate has a molecular weight of 494.01 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 15945007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).