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

C20H24ClN3O3S — CID 2989379

IUPACN-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-chlorobenzenesulfonamide
SMILESO=C(CCNS(=O)(=O)c1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H24ClN3O3S/c21-18-6-8-19(9-7-18)28(26,27)22-11-10-20(25)24-14-12-23(13-15-24)16-17-4-2-1-3-5-17/h1-9,22H,10-16H2
InChIKeyREUMRHNMZVZSCP-UHFFFAOYSA-N
MW421.95 g/mol
LogP2.35
Rot. Bonds7

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

N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-chlorobenzenesulfonamide (PubChem CID 2989379) has the molecular formula C20H24ClN3O3S and a molecular weight of 421.95 g/mol. Its IUPAC name is N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-chlorobenzenesulfonamide
PubChem CID2989379
Molecular FormulaC20H24ClN3O3S
Molecular Weight421.95 g/mol
Exact Mass421.12
IUPAC NameN-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-chlorobenzenesulfonamide
SMILESO=C(CCNS(=O)(=O)c1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H24ClN3O3S/c21-18-6-8-19(9-7-18)28(26,27)22-11-10-20(25)24-14-12-23(13-15-24)16-17-4-2-1-3-5-17/h1-9,22H,10-16H2
InChIKeyREUMRHNMZVZSCP-UHFFFAOYSA-N
XLogP2.35
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.95
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-chlorobenzenesulfonamide?
The IUPAC name of N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-chlorobenzenesulfonamide (CID 2989379) is N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-chlorobenzenesulfonamide.
What is the SMILES notation for N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-chlorobenzenesulfonamide?
The canonical SMILES for N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-chlorobenzenesulfonamide is O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-chlorobenzenesulfonamide?
The InChIKey is REUMRHNMZVZSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O3S/c21-18-6-8-19(9-7-18)28(26,27)22-11-10-20(25)24-14-12-23(13-15-24)16-17-4-2-1-3-5-17/h1-9,22H,10-16H2.
What are the key properties of N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-chlorobenzenesulfonamide?
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-chlorobenzenesulfonamide has a molecular weight of 421.95 g/mol, XLogP of 2.35, 7 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)-3-oxopropyl]-4-chlorobenzenesulfonamide is sourced from PubChem (CID 2989379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).