N-[3-(4-benzylpiperazin-1-yl)-1-(4-chlorophenyl)-3-oxopropyl]benzenesulfonamide

C26H28ClN3O3S — CID 140607836

IUPACN-[3-(4-benzylpiperazin-1-yl)-1-(4-chlorophenyl)-3-oxopropyl]benzenesulfonamide
SMILESO=C(CC(NS(=O)(=O)c1ccccc1)c1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H28ClN3O3S/c27-23-13-11-22(12-14-23)25(28-34(32,33)24-9-5-2-6-10-24)19-26(31)30-17-15-29(16-18-30)20-21-7-3-1-4-8-21/h1-14,25,28H,15-20H2
InChIKeyDODWODKAABWNER-UHFFFAOYSA-N
MW498.05 g/mol
LogP4.09
Rot. Bonds8

About N-[3-(4-benzylpiperazin-1-yl)-1-(4-chlorophenyl)-3-oxopropyl]benzenesulfonamide

N-[3-(4-benzylpiperazin-1-yl)-1-(4-chlorophenyl)-3-oxopropyl]benzenesulfonamide (PubChem CID 140607836) has the molecular formula C26H28ClN3O3S and a molecular weight of 498.05 g/mol. Its IUPAC name is N-[3-(4-benzylpiperazin-1-yl)-1-(4-chlorophenyl)-3-oxopropyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-benzylpiperazin-1-yl)-1-(4-chlorophenyl)-3-oxopropyl]benzenesulfonamide
PubChem CID140607836
Molecular FormulaC26H28ClN3O3S
Molecular Weight498.05 g/mol
Exact Mass497.15
IUPAC NameN-[3-(4-benzylpiperazin-1-yl)-1-(4-chlorophenyl)-3-oxopropyl]benzenesulfonamide
SMILESO=C(CC(NS(=O)(=O)c1ccccc1)c1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H28ClN3O3S/c27-23-13-11-22(12-14-23)25(28-34(32,33)24-9-5-2-6-10-24)19-26(31)30-17-15-29(16-18-30)20-21-7-3-1-4-8-21/h1-14,25,28H,15-20H2
InChIKeyDODWODKAABWNER-UHFFFAOYSA-N
XLogP4.09
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.05
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[(1R)-1-(4-fluorophenyl)-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide
CID 25351885
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-methylbenzenesulfonamide
CID 1006322
N-[1-(4-chlorophenyl)-3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]acetamide
CID 47008551
[(1S)-1-(2-fluorophenyl)-3-oxo-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]urea
CID 39322980
4-(4-benzylpiperazine-1-carbonyl)-N-butan-2-ylbenzenesulfonamide
CID 55346373
N-benzyl-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-chlorobenzenesulfonamide
CID 3517149
N-(1-benzylpiperidin-4-yl)-2-[(4-chlorophenyl)sulfonylamino]propanamide
CID 42696611
1-(4-benzylpiperazin-1-yl)-2-(4-chlorophenyl)-2-cyclopropylethanone
CID 110301107
3-(benzenesulfonamido)-3-(4-propan-2-ylphenyl)propanoic acid
CID 5188493
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-chloro-N-ethylbenzenesulfonamide
CID 2970012
[(1R)-3-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]urea
CID 31475605

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzylpiperazin-1-yl)-1-(4-chlorophenyl)-3-oxopropyl]benzenesulfonamide?
The IUPAC name of N-[3-(4-benzylpiperazin-1-yl)-1-(4-chlorophenyl)-3-oxopropyl]benzenesulfonamide (CID 140607836) is N-[3-(4-benzylpiperazin-1-yl)-1-(4-chlorophenyl)-3-oxopropyl]benzenesulfonamide.
What is the SMILES notation for N-[3-(4-benzylpiperazin-1-yl)-1-(4-chlorophenyl)-3-oxopropyl]benzenesulfonamide?
The canonical SMILES for N-[3-(4-benzylpiperazin-1-yl)-1-(4-chlorophenyl)-3-oxopropyl]benzenesulfonamide is O=C(CC(NS(=O)(=O)c1ccccc1)c1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-[3-(4-benzylpiperazin-1-yl)-1-(4-chlorophenyl)-3-oxopropyl]benzenesulfonamide?
The InChIKey is DODWODKAABWNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O3S/c27-23-13-11-22(12-14-23)25(28-34(32,33)24-9-5-2-6-10-24)19-26(31)30-17-15-29(16-18-30)20-21-7-3-1-4-8-21/h1-14,25,28H,15-20H2.
What are the key properties of N-[3-(4-benzylpiperazin-1-yl)-1-(4-chlorophenyl)-3-oxopropyl]benzenesulfonamide?
N-[3-(4-benzylpiperazin-1-yl)-1-(4-chlorophenyl)-3-oxopropyl]benzenesulfonamide has a molecular weight of 498.05 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzylpiperazin-1-yl)-1-(4-chlorophenyl)-3-oxopropyl]benzenesulfonamide is sourced from PubChem (CID 140607836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).