3-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]-1,2,3-benzotriazin-4-one

C22H25N5O3S — CID 31583091

IUPAC3-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1CN1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1
InChIInChI=1S/C22H25N5O3S/c28-22-20-7-3-4-8-21(20)23-24-27(22)16-25-11-13-26(14-12-25)31(29,30)19-10-9-17-5-1-2-6-18(17)15-19/h3-4,7-10,15H,1-2,5-6,11-14,16H2
InChIKeyPZMCECLMMFZSIR-UHFFFAOYSA-N
MW439.54 g/mol
LogP1.63
Rot. Bonds4

About 3-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]-1,2,3-benzotriazin-4-one

3-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]-1,2,3-benzotriazin-4-one (PubChem CID 31583091) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is 3-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]-1,2,3-benzotriazin-4-one
PubChem CID31583091
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Name3-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1CN1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1
InChIInChI=1S/C22H25N5O3S/c28-22-20-7-3-4-8-21(20)23-24-27(22)16-25-11-13-26(14-12-25)31(29,30)19-10-9-17-5-1-2-6-18(17)15-19/h3-4,7-10,15H,1-2,5-6,11-14,16H2
InChIKeyPZMCECLMMFZSIR-UHFFFAOYSA-N
XLogP1.63
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]-1,2,3-benzotriazin-4-one with MolForge

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Related Compounds

3-(piperidin-1-ylmethyl)-1,2,3-benzotriazin-4-one
CID 694457
4-methyl-2-[2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl]phthalazin-1-one
CID 29416493
2-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methyl]quinazolin-4-amine
CID 17424498
3-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 30901046
1-(pyridin-2-ylmethyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
CID 17461841
4-benzyl-5-methyl-2-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 27085149
1-(2-chlorophenyl)sulfonyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
CID 26945246
1-[(2-methylphenyl)methyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
CID 113073947
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate
CID 8536451
1-(3-methylbutyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
CID 113075040
1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propan-2-one
CID 110665602
3-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propan-1-ol
CID 51225596

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]-1,2,3-benzotriazin-4-one (CID 31583091) is 3-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]-1,2,3-benzotriazin-4-one is O=c1c2ccccc2nnn1CN1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1.
What is the InChIKey of 3-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]-1,2,3-benzotriazin-4-one?
The InChIKey is PZMCECLMMFZSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c28-22-20-7-3-4-8-21(20)23-24-27(22)16-25-11-13-26(14-12-25)31(29,30)19-10-9-17-5-1-2-6-18(17)15-19/h3-4,7-10,15H,1-2,5-6,11-14,16H2.
What are the key properties of 3-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]-1,2,3-benzotriazin-4-one?
3-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]-1,2,3-benzotriazin-4-one has a molecular weight of 439.54 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 31583091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).