4-[2-(benzenesulfonyl)ethyl]-2-N-benzyl-1-N-ethylpiperazine-1,2-dicarboxamide

C23H30N4O4S — CID 24730603

IUPAC4-[2-(benzenesulfonyl)ethyl]-2-N-benzyl-1-N-ethylpiperazine-1,2-dicarboxamide
SMILESCCNC(=O)N1CCN(CCS(=O)(=O)c2ccccc2)CC1C(=O)NCc1ccccc1
InChIInChI=1S/C23H30N4O4S/c1-2-24-23(29)27-14-13-26(15-16-32(30,31)20-11-7-4-8-12-20)18-21(27)22(28)25-17-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3,(H,24,29)(H,25,28)
InChIKeyOTXSVJKNMHVTSC-UHFFFAOYSA-N
MW458.58 g/mol
LogP1.49
Rot. Bonds8

About 4-[2-(benzenesulfonyl)ethyl]-2-N-benzyl-1-N-ethylpiperazine-1,2-dicarboxamide

4-[2-(benzenesulfonyl)ethyl]-2-N-benzyl-1-N-ethylpiperazine-1,2-dicarboxamide (PubChem CID 24730603) has the molecular formula C23H30N4O4S and a molecular weight of 458.58 g/mol. Its IUPAC name is 4-[2-(benzenesulfonyl)ethyl]-2-N-benzyl-1-N-ethylpiperazine-1,2-dicarboxamide.

Molecular Properties

Compound Name4-[2-(benzenesulfonyl)ethyl]-2-N-benzyl-1-N-ethylpiperazine-1,2-dicarboxamide
PubChem CID24730603
Molecular FormulaC23H30N4O4S
Molecular Weight458.58 g/mol
Exact Mass458.20
IUPAC Name4-[2-(benzenesulfonyl)ethyl]-2-N-benzyl-1-N-ethylpiperazine-1,2-dicarboxamide
SMILESCCNC(=O)N1CCN(CCS(=O)(=O)c2ccccc2)CC1C(=O)NCc1ccccc1
InChIInChI=1S/C23H30N4O4S/c1-2-24-23(29)27-14-13-26(15-16-32(30,31)20-11-7-4-8-12-20)18-21(27)22(28)25-17-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3,(H,24,29)(H,25,28)
InChIKeyOTXSVJKNMHVTSC-UHFFFAOYSA-N
XLogP1.49
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(benzenesulfonyl)ethyl]-2-N-benzyl-1-N-ethylpiperazine-1,2-dicarboxamide?
The IUPAC name of 4-[2-(benzenesulfonyl)ethyl]-2-N-benzyl-1-N-ethylpiperazine-1,2-dicarboxamide (CID 24730603) is 4-[2-(benzenesulfonyl)ethyl]-2-N-benzyl-1-N-ethylpiperazine-1,2-dicarboxamide.
What is the SMILES notation for 4-[2-(benzenesulfonyl)ethyl]-2-N-benzyl-1-N-ethylpiperazine-1,2-dicarboxamide?
The canonical SMILES for 4-[2-(benzenesulfonyl)ethyl]-2-N-benzyl-1-N-ethylpiperazine-1,2-dicarboxamide is CCNC(=O)N1CCN(CCS(=O)(=O)c2ccccc2)CC1C(=O)NCc1ccccc1.
What is the InChIKey of 4-[2-(benzenesulfonyl)ethyl]-2-N-benzyl-1-N-ethylpiperazine-1,2-dicarboxamide?
The InChIKey is OTXSVJKNMHVTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4S/c1-2-24-23(29)27-14-13-26(15-16-32(30,31)20-11-7-4-8-12-20)18-21(27)22(28)25-17-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3,(H,24,29)(H,25,28).
What are the key properties of 4-[2-(benzenesulfonyl)ethyl]-2-N-benzyl-1-N-ethylpiperazine-1,2-dicarboxamide?
4-[2-(benzenesulfonyl)ethyl]-2-N-benzyl-1-N-ethylpiperazine-1,2-dicarboxamide has a molecular weight of 458.58 g/mol, XLogP of 1.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(benzenesulfonyl)ethyl]-2-N-benzyl-1-N-ethylpiperazine-1,2-dicarboxamide is sourced from PubChem (CID 24730603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).