3-(4-bromophenyl)sulfonyl-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one

C21H25BrN2O3S — CID 4293414

IUPAC3-(4-bromophenyl)sulfonyl-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one
SMILESCc1cccc(N2CCN(C(=O)CCS(=O)(=O)c3ccc(Br)cc3)CC2C)c1
InChIInChI=1S/C21H25BrN2O3S/c1-16-4-3-5-19(14-16)24-12-11-23(15-17(24)2)21(25)10-13-28(26,27)20-8-6-18(22)7-9-20/h3-9,14,17H,10-13,15H2,1-2H3
InChIKeyQKSASHYEMNZVFR-UHFFFAOYSA-N
MW465.41 g/mol
LogP3.66
Rot. Bonds5

About 3-(4-bromophenyl)sulfonyl-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one

3-(4-bromophenyl)sulfonyl-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one (PubChem CID 4293414) has the molecular formula C21H25BrN2O3S and a molecular weight of 465.41 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfonyl-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfonyl-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one
PubChem CID4293414
Molecular FormulaC21H25BrN2O3S
Molecular Weight465.41 g/mol
Exact Mass464.08
IUPAC Name3-(4-bromophenyl)sulfonyl-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one
SMILESCc1cccc(N2CCN(C(=O)CCS(=O)(=O)c3ccc(Br)cc3)CC2C)c1
InChIInChI=1S/C21H25BrN2O3S/c1-16-4-3-5-19(14-16)24-12-11-23(15-17(24)2)21(25)10-13-28(26,27)20-8-6-18(22)7-9-20/h3-9,14,17H,10-13,15H2,1-2H3
InChIKeyQKSASHYEMNZVFR-UHFFFAOYSA-N
XLogP3.66
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.41
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)sulfonyl-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(4-bromophenyl)sulfonyl-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one (CID 4293414) is 3-(4-bromophenyl)sulfonyl-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-bromophenyl)sulfonyl-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-bromophenyl)sulfonyl-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one is Cc1cccc(N2CCN(C(=O)CCS(=O)(=O)c3ccc(Br)cc3)CC2C)c1.
What is the InChIKey of 3-(4-bromophenyl)sulfonyl-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one?
The InChIKey is QKSASHYEMNZVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O3S/c1-16-4-3-5-19(14-16)24-12-11-23(15-17(24)2)21(25)10-13-28(26,27)20-8-6-18(22)7-9-20/h3-9,14,17H,10-13,15H2,1-2H3.
What are the key properties of 3-(4-bromophenyl)sulfonyl-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one?
3-(4-bromophenyl)sulfonyl-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 465.41 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)sulfonyl-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 4293414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).