[4-(4-bromophenyl)sulfonylpiperazin-1-yl] 2,2-dimethylpropanoate

C15H21BrN2O4S — CID 174624537

IUPAC[4-(4-bromophenyl)sulfonylpiperazin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C15H21BrN2O4S/c1-15(2,3)14(19)22-17-8-10-18(11-9-17)23(20,21)13-6-4-12(16)5-7-13/h4-7H,8-11H2,1-3H3
InChIKeyGZQAARUKWSHJIC-UHFFFAOYSA-N
MW405.31 g/mol
LogP2.26
Rot. Bonds3

About [4-(4-bromophenyl)sulfonylpiperazin-1-yl] 2,2-dimethylpropanoate

[4-(4-bromophenyl)sulfonylpiperazin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174624537) has the molecular formula C15H21BrN2O4S and a molecular weight of 405.31 g/mol. Its IUPAC name is [4-(4-bromophenyl)sulfonylpiperazin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(4-bromophenyl)sulfonylpiperazin-1-yl] 2,2-dimethylpropanoate
PubChem CID174624537
Molecular FormulaC15H21BrN2O4S
Molecular Weight405.31 g/mol
Exact Mass404.04
IUPAC Name[4-(4-bromophenyl)sulfonylpiperazin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C15H21BrN2O4S/c1-15(2,3)14(19)22-17-8-10-18(11-9-17)23(20,21)13-6-4-12(16)5-7-13/h4-7H,8-11H2,1-3H3
InChIKeyGZQAARUKWSHJIC-UHFFFAOYSA-N
XLogP2.26
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.31
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(4-bromophenyl)methyl]piperazin-1-yl] 2,2-dimethylpropanoate
CID 174733919
[4-(4-bromophenyl)-4-fluoropiperidin-1-yl] 2,2-dimethylpropanoate
CID 174601526
[4-(2H-triazol-4-ylsulfonyl)piperazin-1-yl] 2,2-dimethylpropanoate
CID 175278595
[4-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-5-yl]piperazin-1-yl] 2,2-dimethylpropanoate
CID 174495583
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-methylpropanenitrile
CID 60681226
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-2-amine;hydrochloride
CID 120847332
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-ethoxyethanone
CID 9496252
N-[1-(4-bromophenyl)sulfonylpiperidin-4-ylidene]hydroxylamine
CID 24695757
tert-butyl N-[1-(4-bromophenyl)sulfonyl-4-(hydroxymethyl)piperidin-4-yl]carbamate
CID 86695697
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-(2-methoxyethoxy)ethanone
CID 108570041
tert-butyl 1-[4-(4-bromophenyl)sulfonyl-1,4-diazepane-1-carbonyl]piperidin-1-ium-1-carboxylate
CID 54289520
1-(4-bromophenyl)sulfonyl-4-methylpiperidine
CID 3118654

Frequently Asked Questions

What is the IUPAC name of [4-(4-bromophenyl)sulfonylpiperazin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-(4-bromophenyl)sulfonylpiperazin-1-yl] 2,2-dimethylpropanoate (CID 174624537) is [4-(4-bromophenyl)sulfonylpiperazin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(4-bromophenyl)sulfonylpiperazin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-(4-bromophenyl)sulfonylpiperazin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of [4-(4-bromophenyl)sulfonylpiperazin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is GZQAARUKWSHJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O4S/c1-15(2,3)14(19)22-17-8-10-18(11-9-17)23(20,21)13-6-4-12(16)5-7-13/h4-7H,8-11H2,1-3H3.
What are the key properties of [4-(4-bromophenyl)sulfonylpiperazin-1-yl] 2,2-dimethylpropanoate?
[4-(4-bromophenyl)sulfonylpiperazin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 405.31 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromophenyl)sulfonylpiperazin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174624537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).