(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one

C20H23BrN2O4S — CID 51545756

IUPAC(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one
SMILESCc1ccc(O[C@H](C)C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c(Br)c1
InChIInChI=1S/C20H23BrN2O4S/c1-15-8-9-19(18(21)14-15)27-16(2)20(24)22-10-12-23(13-11-22)28(25,26)17-6-4-3-5-7-17/h3-9,14,16H,10-13H2,1-2H3/t16-/m1/s1
InChIKeyLELHVHVZJZQDRU-MRXNPFEDSA-N
MW467.39 g/mol
LogP3.06
Rot. Bonds5

About (2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one

(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one (PubChem CID 51545756) has the molecular formula C20H23BrN2O4S and a molecular weight of 467.39 g/mol. Its IUPAC name is (2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one
PubChem CID51545756
Molecular FormulaC20H23BrN2O4S
Molecular Weight467.39 g/mol
Exact Mass466.06
IUPAC Name(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one
SMILESCc1ccc(O[C@H](C)C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c(Br)c1
InChIInChI=1S/C20H23BrN2O4S/c1-15-8-9-19(18(21)14-15)27-16(2)20(24)22-10-12-23(13-11-22)28(25,26)17-6-4-3-5-7-17/h3-9,14,16H,10-13H2,1-2H3/t16-/m1/s1
InChIKeyLELHVHVZJZQDRU-MRXNPFEDSA-N
XLogP3.06
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.39
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-bromo-2-chlorophenoxy)propan-1-one
CID 26542842
(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one
CID 26201301
1-(4-benzoyl-1,4-diazepan-1-yl)-2-(2-bromo-4-methylphenoxy)propan-1-one
CID 78898422
(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one
CID 28568311
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one
CID 43875713
(2R)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one
CID 92672374
2-(2-chloro-5-methylphenoxy)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55792514
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-bromopropan-1-one
CID 107903486
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(3-methylphenoxy)propan-1-one
CID 18105488
1-[2-(2-bromo-4-methylphenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258730
2-(2-bromo-4-methylphenoxy)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one
CID 55981641
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one;hydrochloride
CID 122148474

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one?
The IUPAC name of (2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one (CID 51545756) is (2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one.
What is the SMILES notation for (2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one?
The canonical SMILES for (2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one is Cc1ccc(O[C@H](C)C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c(Br)c1.
What is the InChIKey of (2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one?
The InChIKey is LELHVHVZJZQDRU-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H23BrN2O4S/c1-15-8-9-19(18(21)14-15)27-16(2)20(24)22-10-12-23(13-11-22)28(25,26)17-6-4-3-5-7-17/h3-9,14,16H,10-13H2,1-2H3/t16-/m1/s1.
What are the key properties of (2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one?
(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one has a molecular weight of 467.39 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one is sourced from PubChem (CID 51545756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).