N-[3-[3-(4-benzylpiperazin-1-yl)-2-oxopropyl]phenyl]-4-chlorobenzenesulfonamide;dihydrochloride

C26H30Cl3N3O3S — CID 67759878

IUPACN-[3-[3-(4-benzylpiperazin-1-yl)-2-oxopropyl]phenyl]-4-chlorobenzenesulfonamide;dihydrochloride
SMILESCl.Cl.O=C(Cc1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1)CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H28ClN3O3S.2ClH/c27-23-9-11-26(12-10-23)34(32,33)28-24-8-4-7-22(17-24)18-25(31)20-30-15-13-29(14-16-30)19-21-5-2-1-3-6-21;;/h1-12,17,28H,13-16,18-20H2;2*1H
InChIKeyCLNPGVKVNYZOHL-UHFFFAOYSA-N
MW570.97 g/mol
LogP4.91
Rot. Bonds9

About N-[3-[3-(4-benzylpiperazin-1-yl)-2-oxopropyl]phenyl]-4-chlorobenzenesulfonamide;dihydrochloride

N-[3-[3-(4-benzylpiperazin-1-yl)-2-oxopropyl]phenyl]-4-chlorobenzenesulfonamide;dihydrochloride (PubChem CID 67759878) has the molecular formula C26H30Cl3N3O3S and a molecular weight of 570.97 g/mol. Its IUPAC name is N-[3-[3-(4-benzylpiperazin-1-yl)-2-oxopropyl]phenyl]-4-chlorobenzenesulfonamide;dihydrochloride.

Molecular Properties

Compound NameN-[3-[3-(4-benzylpiperazin-1-yl)-2-oxopropyl]phenyl]-4-chlorobenzenesulfonamide;dihydrochloride
PubChem CID67759878
Molecular FormulaC26H30Cl3N3O3S
Molecular Weight570.97 g/mol
Exact Mass569.11
IUPAC NameN-[3-[3-(4-benzylpiperazin-1-yl)-2-oxopropyl]phenyl]-4-chlorobenzenesulfonamide;dihydrochloride
SMILESCl.Cl.O=C(Cc1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1)CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H28ClN3O3S.2ClH/c27-23-9-11-26(12-10-23)34(32,33)28-24-8-4-7-22(17-24)18-25(31)20-30-15-13-29(14-16-30)19-21-5-2-1-3-6-21;;/h1-12,17,28H,13-16,18-20H2;2*1H
InChIKeyCLNPGVKVNYZOHL-UHFFFAOYSA-N
XLogP4.91
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.97
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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4-methyl-N-[3-(piperidin-1-ylmethyl)phenyl]benzenesulfonamide
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N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-chlorobenzenesulfonamide
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3-(morpholin-4-ylmethyl)-N-[4-(phenylsulfamoyl)phenyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(4-benzylpiperazin-1-yl)-2-oxopropyl]phenyl]-4-chlorobenzenesulfonamide;dihydrochloride?
The IUPAC name of N-[3-[3-(4-benzylpiperazin-1-yl)-2-oxopropyl]phenyl]-4-chlorobenzenesulfonamide;dihydrochloride (CID 67759878) is N-[3-[3-(4-benzylpiperazin-1-yl)-2-oxopropyl]phenyl]-4-chlorobenzenesulfonamide;dihydrochloride.
What is the SMILES notation for N-[3-[3-(4-benzylpiperazin-1-yl)-2-oxopropyl]phenyl]-4-chlorobenzenesulfonamide;dihydrochloride?
The canonical SMILES for N-[3-[3-(4-benzylpiperazin-1-yl)-2-oxopropyl]phenyl]-4-chlorobenzenesulfonamide;dihydrochloride is Cl.Cl.O=C(Cc1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1)CN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-[3-[3-(4-benzylpiperazin-1-yl)-2-oxopropyl]phenyl]-4-chlorobenzenesulfonamide;dihydrochloride?
The InChIKey is CLNPGVKVNYZOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O3S.2ClH/c27-23-9-11-26(12-10-23)34(32,33)28-24-8-4-7-22(17-24)18-25(31)20-30-15-13-29(14-16-30)19-21-5-2-1-3-6-21;;/h1-12,17,28H,13-16,18-20H2;2*1H.
What are the key properties of N-[3-[3-(4-benzylpiperazin-1-yl)-2-oxopropyl]phenyl]-4-chlorobenzenesulfonamide;dihydrochloride?
N-[3-[3-(4-benzylpiperazin-1-yl)-2-oxopropyl]phenyl]-4-chlorobenzenesulfonamide;dihydrochloride has a molecular weight of 570.97 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(4-benzylpiperazin-1-yl)-2-oxopropyl]phenyl]-4-chlorobenzenesulfonamide;dihydrochloride is sourced from PubChem (CID 67759878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).