N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-bromobenzenesulfonamide

C19H22BrN3O3S — CID 1006401

IUPACN-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-bromobenzenesulfonamide
SMILESO=C(CNS(=O)(=O)c1ccc(Br)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H22BrN3O3S/c20-17-6-8-18(9-7-17)27(25,26)21-14-19(24)23-12-10-22(11-13-23)15-16-4-2-1-3-5-16/h1-9,21H,10-15H2
InChIKeyMMKGFLJHLFNSKR-UHFFFAOYSA-N
MW452.37 g/mol
LogP2.07
Rot. Bonds6

About N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-bromobenzenesulfonamide

N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-bromobenzenesulfonamide (PubChem CID 1006401) has the molecular formula C19H22BrN3O3S and a molecular weight of 452.37 g/mol. Its IUPAC name is N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-bromobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-bromobenzenesulfonamide
PubChem CID1006401
Molecular FormulaC19H22BrN3O3S
Molecular Weight452.37 g/mol
Exact Mass451.06
IUPAC NameN-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-bromobenzenesulfonamide
SMILESO=C(CNS(=O)(=O)c1ccc(Br)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H22BrN3O3S/c20-17-6-8-18(9-7-17)27(25,26)21-14-19(24)23-12-10-22(11-13-23)15-16-4-2-1-3-5-16/h1-9,21H,10-15H2
InChIKeyMMKGFLJHLFNSKR-UHFFFAOYSA-N
XLogP2.07
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.37
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-bromobenzenesulfonamide?
The IUPAC name of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-bromobenzenesulfonamide (CID 1006401) is N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-bromobenzenesulfonamide.
What is the SMILES notation for N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-bromobenzenesulfonamide?
The canonical SMILES for N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-bromobenzenesulfonamide is O=C(CNS(=O)(=O)c1ccc(Br)cc1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-bromobenzenesulfonamide?
The InChIKey is MMKGFLJHLFNSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O3S/c20-17-6-8-18(9-7-17)27(25,26)21-14-19(24)23-12-10-22(11-13-23)15-16-4-2-1-3-5-16/h1-9,21H,10-15H2.
What are the key properties of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-bromobenzenesulfonamide?
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-bromobenzenesulfonamide has a molecular weight of 452.37 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-bromobenzenesulfonamide is sourced from PubChem (CID 1006401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).