ethyl 4-[(2S)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperazine-1-carboxylate

C25H33N3O6S — CID 30144079

IUPACethyl 4-[(2S)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OCC)c(C)c2)CC1
InChIInChI=1S/C25H33N3O6S/c1-4-33-23-12-11-21(17-19(23)3)35(31,32)26-22(18-20-9-7-6-8-10-20)24(29)27-13-15-28(16-14-27)25(30)34-5-2/h6-12,17,22,26H,4-5,13-16,18H2,1-3H3/t22-/m0/s1
InChIKeySQGZEAYPYABAOG-QFIPXVFZSA-N
MW503.62 g/mol
LogP2.58
Rot. Bonds9

About ethyl 4-[(2S)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperazine-1-carboxylate

ethyl 4-[(2S)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperazine-1-carboxylate (PubChem CID 30144079) has the molecular formula C25H33N3O6S and a molecular weight of 503.62 g/mol. Its IUPAC name is ethyl 4-[(2S)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2S)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperazine-1-carboxylate
PubChem CID30144079
Molecular FormulaC25H33N3O6S
Molecular Weight503.62 g/mol
Exact Mass503.21
IUPAC Nameethyl 4-[(2S)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OCC)c(C)c2)CC1
InChIInChI=1S/C25H33N3O6S/c1-4-33-23-12-11-21(17-19(23)3)35(31,32)26-22(18-20-9-7-6-8-10-20)24(29)27-13-15-28(16-14-27)25(30)34-5-2/h6-12,17,22,26H,4-5,13-16,18H2,1-3H3/t22-/m0/s1
InChIKeySQGZEAYPYABAOG-QFIPXVFZSA-N
XLogP2.58
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.62
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperazine-1-carboxylate
CID 43889105
4-ethoxy-N-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-methylbenzenesulfonamide
CID 30144107
1-[(2S)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxamide
CID 30144017
ethyl 1-[(2S)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate
CID 30144014
N-[(2R)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-ethoxy-3-methylbenzenesulfonamide
CID 30144179
4-ethoxy-N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-methylbenzenesulfonamide
CID 43889098
4-ethoxy-N-[(2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-methylbenzenesulfonamide
CID 94862919
4-methoxy-3-methyl-N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]benzenesulfonamide
CID 30143745
4-methoxy-3-methyl-N-[1-oxo-3-phenyl-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide
CID 43889062
4-methoxy-3-methyl-N-[(2R)-1-oxo-3-phenyl-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide
CID 30143818
1-[(2R)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxamide
CID 30143781
3-chloro-N-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide
CID 43889236

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2S)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperazine-1-carboxylate (CID 30144079) is ethyl 4-[(2S)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2S)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2S)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OCC)c(C)c2)CC1.
What is the InChIKey of ethyl 4-[(2S)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperazine-1-carboxylate?
The InChIKey is SQGZEAYPYABAOG-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H33N3O6S/c1-4-33-23-12-11-21(17-19(23)3)35(31,32)26-22(18-20-9-7-6-8-10-20)24(29)27-13-15-28(16-14-27)25(30)34-5-2/h6-12,17,22,26H,4-5,13-16,18H2,1-3H3/t22-/m0/s1.
What are the key properties of ethyl 4-[(2S)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperazine-1-carboxylate?
ethyl 4-[(2S)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperazine-1-carboxylate has a molecular weight of 503.62 g/mol, XLogP of 2.58, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 30144079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).