4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-3-chloro-N-(2-methylpropyl)benzenesulfonamide

C23H30ClN3O4S — CID 1007870

IUPAC4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-3-chloro-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CNS(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C23H30ClN3O4S/c1-18(2)15-25-32(29,30)20-8-9-22(21(24)14-20)31-17-23(28)27-12-10-26(11-13-27)16-19-6-4-3-5-7-19/h3-9,14,18,25H,10-13,15-17H2,1-2H3
InChIKeyRJFHMRASLALBMB-UHFFFAOYSA-N
MW480.03 g/mol
LogP3.00
Rot. Bonds9

About 4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-3-chloro-N-(2-methylpropyl)benzenesulfonamide

4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-3-chloro-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 1007870) has the molecular formula C23H30ClN3O4S and a molecular weight of 480.03 g/mol. Its IUPAC name is 4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-3-chloro-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-3-chloro-N-(2-methylpropyl)benzenesulfonamide
PubChem CID1007870
Molecular FormulaC23H30ClN3O4S
Molecular Weight480.03 g/mol
Exact Mass479.16
IUPAC Name4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-3-chloro-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CNS(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C23H30ClN3O4S/c1-18(2)15-25-32(29,30)20-8-9-22(21(24)14-20)31-17-23(28)27-12-10-26(11-13-27)16-19-6-4-3-5-7-19/h3-9,14,18,25H,10-13,15-17H2,1-2H3
InChIKeyRJFHMRASLALBMB-UHFFFAOYSA-N
XLogP3.00
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.03
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-N-(2-methylpropyl)benzenesulfonamide
CID 126202811
1-(4-benzylpiperazin-1-yl)-2-(2,4-dichlorophenoxy)ethanone
CID 1187384
N-benzyl-3-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)benzenesulfonamide
CID 1007908
3-chloro-4-[2-(4-ethylpiperazin-1-yl)-2-oxoethoxy]-N-propan-2-ylbenzenesulfonamide
CID 1264172
3-methyl-N-(2-methylpropyl)-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]benzenesulfonamide
CID 2983724
4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]-3-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 126386981
4-[2-(azepan-1-yl)-2-oxoethoxy]-3-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 2221977
3-chloro-N-cyclohexyl-4-[2-(4-ethylpiperazin-1-yl)-2-oxoethoxy]benzenesulfonamide
CID 3934161
3-chloro-4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 126393741
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate
CID 55475153
3-chloro-4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-N-(1-phenylethyl)benzenesulfonamide
CID 2982300
2-[2-chloro-4-(2-methylpropylsulfamoyl)phenoxy]-N-[(2-chlorophenyl)methyl]acetamide
CID 126277429

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-3-chloro-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-3-chloro-N-(2-methylpropyl)benzenesulfonamide (CID 1007870) is 4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-3-chloro-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-3-chloro-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-3-chloro-N-(2-methylpropyl)benzenesulfonamide is CC(C)CNS(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccccc3)CC2)c(Cl)c1.
What is the InChIKey of 4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-3-chloro-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is RJFHMRASLALBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O4S/c1-18(2)15-25-32(29,30)20-8-9-22(21(24)14-20)31-17-23(28)27-12-10-26(11-13-27)16-19-6-4-3-5-7-19/h3-9,14,18,25H,10-13,15-17H2,1-2H3.
What are the key properties of 4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-3-chloro-N-(2-methylpropyl)benzenesulfonamide?
4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-3-chloro-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 480.03 g/mol, XLogP of 3.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-3-chloro-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 1007870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).