1-(4-bromo-3-methylphenyl)sulfonyl-4-butan-2-ylpiperazine

C15H23BrN2O2S — CID 62777859

IUPAC1-(4-bromo-3-methylphenyl)sulfonyl-4-butan-2-ylpiperazine
SMILESCCC(C)N1CCN(S(=O)(=O)c2ccc(Br)c(C)c2)CC1
InChIInChI=1S/C15H23BrN2O2S/c1-4-13(3)17-7-9-18(10-8-17)21(19,20)14-5-6-15(16)12(2)11-14/h5-6,11,13H,4,7-10H2,1-3H3
InChIKeyPPXVDWFLUUQDPE-UHFFFAOYSA-N
MW375.33 g/mol
LogP2.86
Rot. Bonds4

About 1-(4-bromo-3-methylphenyl)sulfonyl-4-butan-2-ylpiperazine

1-(4-bromo-3-methylphenyl)sulfonyl-4-butan-2-ylpiperazine (PubChem CID 62777859) has the molecular formula C15H23BrN2O2S and a molecular weight of 375.33 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)sulfonyl-4-butan-2-ylpiperazine.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)sulfonyl-4-butan-2-ylpiperazine
PubChem CID62777859
Molecular FormulaC15H23BrN2O2S
Molecular Weight375.33 g/mol
Exact Mass374.07
IUPAC Name1-(4-bromo-3-methylphenyl)sulfonyl-4-butan-2-ylpiperazine
SMILESCCC(C)N1CCN(S(=O)(=O)c2ccc(Br)c(C)c2)CC1
InChIInChI=1S/C15H23BrN2O2S/c1-4-13(3)17-7-9-18(10-8-17)21(19,20)14-5-6-15(16)12(2)11-14/h5-6,11,13H,4,7-10H2,1-3H3
InChIKeyPPXVDWFLUUQDPE-UHFFFAOYSA-N
XLogP2.86
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.33
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-3-methylphenyl)sulfonylpyrrolidine
CID 4885054
1-[1-(4-bromo-3-methylphenyl)sulfonylpiperidin-4-yl]ethanol
CID 103834649
ethyl 4-(4-bromo-3-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 26947788
1-[(2R)-butan-2-yl]-4-(4-methoxyphenyl)sulfonylpiperazine
CID 7130162
1-(4-bromo-3-methylphenyl)sulfonyl-4-(2,6-dimethylphenyl)piperazine
CID 91670238
1-(4-bromo-3-methylphenyl)sulfonyl-4-ethoxypiperidine
CID 47350781
1-(4-bromo-3-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 166178395
1-(4-bromo-3-methylphenyl)sulfonyl-4-(2-chlorophenyl)piperazine
CID 26947991
1-(4-fluoro-3-methylphenyl)sulfonyl-4-[(2R)-1-methoxypropan-2-yl]piperazine
CID 95635970
1-(4-bromo-3-methylphenyl)sulfonyl-4-(2,4-difluorophenyl)sulfonylpiperazine
CID 26530634
(2S)-2-[[2-[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-N-propylpropanamide
CID 25387022
1-(3-bromo-4-methoxyphenyl)sulfonyl-4-propan-2-ylpiperazine
CID 23961657

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)sulfonyl-4-butan-2-ylpiperazine?
The IUPAC name of 1-(4-bromo-3-methylphenyl)sulfonyl-4-butan-2-ylpiperazine (CID 62777859) is 1-(4-bromo-3-methylphenyl)sulfonyl-4-butan-2-ylpiperazine.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)sulfonyl-4-butan-2-ylpiperazine?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)sulfonyl-4-butan-2-ylpiperazine is CCC(C)N1CCN(S(=O)(=O)c2ccc(Br)c(C)c2)CC1.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)sulfonyl-4-butan-2-ylpiperazine?
The InChIKey is PPXVDWFLUUQDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O2S/c1-4-13(3)17-7-9-18(10-8-17)21(19,20)14-5-6-15(16)12(2)11-14/h5-6,11,13H,4,7-10H2,1-3H3.
What are the key properties of 1-(4-bromo-3-methylphenyl)sulfonyl-4-butan-2-ylpiperazine?
1-(4-bromo-3-methylphenyl)sulfonyl-4-butan-2-ylpiperazine has a molecular weight of 375.33 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)sulfonyl-4-butan-2-ylpiperazine is sourced from PubChem (CID 62777859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).