3-(4-benzylpiperazin-1-yl)sulfonyl-N-[1-(2-chlorophenyl)ethyl]benzamide

C26H28ClN3O3S — CID 25162219

IUPAC3-(4-benzylpiperazin-1-yl)sulfonyl-N-[1-(2-chlorophenyl)ethyl]benzamide
SMILESCC(NC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1)c1ccccc1Cl
InChIInChI=1S/C26H28ClN3O3S/c1-20(24-12-5-6-13-25(24)27)28-26(31)22-10-7-11-23(18-22)34(32,33)30-16-14-29(15-17-30)19-21-8-3-2-4-9-21/h2-13,18,20H,14-17,19H2,1H3,(H,28,31)
InChIKeyJZMYATXGKNWZLW-UHFFFAOYSA-N
MW498.05 g/mol
LogP4.34
Rot. Bonds7

About 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[1-(2-chlorophenyl)ethyl]benzamide

3-(4-benzylpiperazin-1-yl)sulfonyl-N-[1-(2-chlorophenyl)ethyl]benzamide (PubChem CID 25162219) has the molecular formula C26H28ClN3O3S and a molecular weight of 498.05 g/mol. Its IUPAC name is 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[1-(2-chlorophenyl)ethyl]benzamide.

Molecular Properties

Compound Name3-(4-benzylpiperazin-1-yl)sulfonyl-N-[1-(2-chlorophenyl)ethyl]benzamide
PubChem CID25162219
Molecular FormulaC26H28ClN3O3S
Molecular Weight498.05 g/mol
Exact Mass497.15
IUPAC Name3-(4-benzylpiperazin-1-yl)sulfonyl-N-[1-(2-chlorophenyl)ethyl]benzamide
SMILESCC(NC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1)c1ccccc1Cl
InChIInChI=1S/C26H28ClN3O3S/c1-20(24-12-5-6-13-25(24)27)28-26(31)22-10-7-11-23(18-22)34(32,33)30-16-14-29(15-17-30)19-21-8-3-2-4-9-21/h2-13,18,20H,14-17,19H2,1H3,(H,28,31)
InChIKeyJZMYATXGKNWZLW-UHFFFAOYSA-N
XLogP4.34
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.05
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[1-(2-chlorophenyl)ethyl]benzamide?
The IUPAC name of 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[1-(2-chlorophenyl)ethyl]benzamide (CID 25162219) is 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[1-(2-chlorophenyl)ethyl]benzamide.
What is the SMILES notation for 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[1-(2-chlorophenyl)ethyl]benzamide?
The canonical SMILES for 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[1-(2-chlorophenyl)ethyl]benzamide is CC(NC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1)c1ccccc1Cl.
What is the InChIKey of 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[1-(2-chlorophenyl)ethyl]benzamide?
The InChIKey is JZMYATXGKNWZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O3S/c1-20(24-12-5-6-13-25(24)27)28-26(31)22-10-7-11-23(18-22)34(32,33)30-16-14-29(15-17-30)19-21-8-3-2-4-9-21/h2-13,18,20H,14-17,19H2,1H3,(H,28,31).
What are the key properties of 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[1-(2-chlorophenyl)ethyl]benzamide?
3-(4-benzylpiperazin-1-yl)sulfonyl-N-[1-(2-chlorophenyl)ethyl]benzamide has a molecular weight of 498.05 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[1-(2-chlorophenyl)ethyl]benzamide is sourced from PubChem (CID 25162219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).