[4-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-5-yl]piperazin-1-yl] 2,2-dimethylpropanoate

C24H31N3O4S — CID 174495583

IUPAC[4-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-5-yl]piperazin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCN(c2cccc3c2CCN(S(=O)(=O)c2ccccc2)C3)CC1
InChIInChI=1S/C24H31N3O4S/c1-24(2,3)23(28)31-26-16-14-25(15-17-26)22-11-7-8-19-18-27(13-12-21(19)22)32(29,30)20-9-5-4-6-10-20/h4-11H,12-18H2,1-3H3
InChIKeyKSNGYSNBSPJYSW-UHFFFAOYSA-N
MW457.60 g/mol
LogP3.06
Rot. Bonds4

About [4-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-5-yl]piperazin-1-yl] 2,2-dimethylpropanoate

[4-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-5-yl]piperazin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174495583) has the molecular formula C24H31N3O4S and a molecular weight of 457.60 g/mol. Its IUPAC name is [4-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-5-yl]piperazin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-5-yl]piperazin-1-yl] 2,2-dimethylpropanoate
PubChem CID174495583
Molecular FormulaC24H31N3O4S
Molecular Weight457.60 g/mol
Exact Mass457.20
IUPAC Name[4-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-5-yl]piperazin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCN(c2cccc3c2CCN(S(=O)(=O)c2ccccc2)C3)CC1
InChIInChI=1S/C24H31N3O4S/c1-24(2,3)23(28)31-26-16-14-25(15-17-26)22-11-7-8-19-18-27(13-12-21(19)22)32(29,30)20-9-5-4-6-10-20/h4-11H,12-18H2,1-3H3
InChIKeyKSNGYSNBSPJYSW-UHFFFAOYSA-N
XLogP3.06
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(4-bromophenyl)sulfonylpiperazin-1-yl] 2,2-dimethylpropanoate
CID 174624537
2-(3-chlorophenyl)sulfonyl-5-piperazin-1-yl-3,4-dihydro-1H-isoquinoline
CID 10385820
[4-[1-(benzenesulfonyl)-3-bromopyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate
CID 174512935
N-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 109064983
4-(4-methylpiperazin-1-yl)-2-pyridin-3-ylsulfonyl-1,3-dihydroisoindole
CID 142592094
[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 2128055
2-(benzenesulfonyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 82177450
tert-butyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]piperazine-1-carboxylate
CID 59826012
2-(3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
CID 61019131
1-(benzenesulfonyl)-4-(2-propan-2-ylphenyl)piperazine
CID 113076137
N-[2-(4-methylpiperazin-1-yl)phenyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 55359411
1-[4-[4-[2-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 55636005

Frequently Asked Questions

What is the IUPAC name of [4-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-5-yl]piperazin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-5-yl]piperazin-1-yl] 2,2-dimethylpropanoate (CID 174495583) is [4-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-5-yl]piperazin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-5-yl]piperazin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-5-yl]piperazin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CCN(c2cccc3c2CCN(S(=O)(=O)c2ccccc2)C3)CC1.
What is the InChIKey of [4-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-5-yl]piperazin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is KSNGYSNBSPJYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4S/c1-24(2,3)23(28)31-26-16-14-25(15-17-26)22-11-7-8-19-18-27(13-12-21(19)22)32(29,30)20-9-5-4-6-10-20/h4-11H,12-18H2,1-3H3.
What are the key properties of [4-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-5-yl]piperazin-1-yl] 2,2-dimethylpropanoate?
[4-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-5-yl]piperazin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 457.60 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-5-yl]piperazin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174495583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).