3-[3-(4-benzylsulfonylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one

C21H23N5O4S — CID 32649128

IUPAC3-[3-(4-benzylsulfonylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
SMILESO=C(CCn1nnc2ccccc2c1=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C21H23N5O4S/c27-20(10-11-26-21(28)18-8-4-5-9-19(18)22-23-26)24-12-14-25(15-13-24)31(29,30)16-17-6-2-1-3-7-17/h1-9H,10-16H2
InChIKeyBLVXMFIUUAVMSZ-UHFFFAOYSA-N
MW441.51 g/mol
LogP0.86
Rot. Bonds6

About 3-[3-(4-benzylsulfonylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one

3-[3-(4-benzylsulfonylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one (PubChem CID 32649128) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is 3-[3-(4-benzylsulfonylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[3-(4-benzylsulfonylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
PubChem CID32649128
Molecular FormulaC21H23N5O4S
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC Name3-[3-(4-benzylsulfonylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
SMILESO=C(CCn1nnc2ccccc2c1=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C21H23N5O4S/c27-20(10-11-26-21(28)18-8-4-5-9-19(18)22-23-26)24-12-14-25(15-13-24)31(29,30)16-17-6-2-1-3-7-17/h1-9H,10-16H2
InChIKeyBLVXMFIUUAVMSZ-UHFFFAOYSA-N
XLogP0.86
TPSA105.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-oxo-3-[4-(piperidine-1-carbonyl)piperazin-1-yl]propyl]-1,2,3-benzotriazin-4-one
CID 46531598
3-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 23793377
3-[3-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 46408551
3-[6-(azepan-1-yl)-6-oxohexyl]-1,2,3-benzotriazin-4-one
CID 4911322
3-[3-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 30951087
3-[3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride
CID 120656482
3-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 52897905
3-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 35815227
3-(4-benzylsulfonylpiperazin-1-yl)-1-piperidin-1-ylpropan-1-one
CID 78860534
3-[3-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 36632317
3-[3-[4-(4-chloropyrazol-1-yl)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 86785492
3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 30896765

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-benzylsulfonylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[3-(4-benzylsulfonylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one (CID 32649128) is 3-[3-(4-benzylsulfonylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[3-(4-benzylsulfonylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[3-(4-benzylsulfonylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one is O=C(CCn1nnc2ccccc2c1=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of 3-[3-(4-benzylsulfonylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one?
The InChIKey is BLVXMFIUUAVMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4S/c27-20(10-11-26-21(28)18-8-4-5-9-19(18)22-23-26)24-12-14-25(15-13-24)31(29,30)16-17-6-2-1-3-7-17/h1-9H,10-16H2.
What are the key properties of 3-[3-(4-benzylsulfonylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one?
3-[3-(4-benzylsulfonylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one has a molecular weight of 441.51 g/mol, XLogP of 0.86, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-benzylsulfonylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 32649128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).