N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-4-bromobenzenesulfonamide

C15H20BrN3O4S — CID 25163653

IUPACN-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-4-bromobenzenesulfonamide
SMILESCC(=O)N1CCN(C(=O)CCNS(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C15H20BrN3O4S/c1-12(20)18-8-10-19(11-9-18)15(21)6-7-17-24(22,23)14-4-2-13(16)3-5-14/h2-5,17H,6-11H2,1H3
InChIKeyKIXSMCIRLUKTOH-UHFFFAOYSA-N
MW418.31 g/mol
LogP0.81
Rot. Bonds5

About N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-4-bromobenzenesulfonamide

N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-4-bromobenzenesulfonamide (PubChem CID 25163653) has the molecular formula C15H20BrN3O4S and a molecular weight of 418.31 g/mol. Its IUPAC name is N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-4-bromobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-4-bromobenzenesulfonamide
PubChem CID25163653
Molecular FormulaC15H20BrN3O4S
Molecular Weight418.31 g/mol
Exact Mass417.04
IUPAC NameN-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-4-bromobenzenesulfonamide
SMILESCC(=O)N1CCN(C(=O)CCNS(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C15H20BrN3O4S/c1-12(20)18-8-10-19(11-9-18)15(21)6-7-17-24(22,23)14-4-2-13(16)3-5-14/h2-5,17H,6-11H2,1H3
InChIKeyKIXSMCIRLUKTOH-UHFFFAOYSA-N
XLogP0.81
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.31
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-4-bromobenzenesulfonamide?
The IUPAC name of N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-4-bromobenzenesulfonamide (CID 25163653) is N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-4-bromobenzenesulfonamide.
What is the SMILES notation for N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-4-bromobenzenesulfonamide?
The canonical SMILES for N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-4-bromobenzenesulfonamide is CC(=O)N1CCN(C(=O)CCNS(=O)(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-4-bromobenzenesulfonamide?
The InChIKey is KIXSMCIRLUKTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O4S/c1-12(20)18-8-10-19(11-9-18)15(21)6-7-17-24(22,23)14-4-2-13(16)3-5-14/h2-5,17H,6-11H2,1H3.
What are the key properties of N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-4-bromobenzenesulfonamide?
N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-4-bromobenzenesulfonamide has a molecular weight of 418.31 g/mol, XLogP of 0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-4-bromobenzenesulfonamide is sourced from PubChem (CID 25163653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).