(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-bromo-2-chlorophenoxy)propan-1-one

C19H20BrClN2O4S — CID 26542842

IUPAC(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-bromo-2-chlorophenoxy)propan-1-one
SMILESC[C@H](Oc1ccc(Br)cc1Cl)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C19H20BrClN2O4S/c1-14(27-18-8-7-15(20)13-17(18)21)19(24)22-9-11-23(12-10-22)28(25,26)16-5-3-2-4-6-16/h2-8,13-14H,9-12H2,1H3/t14-/m0/s1
InChIKeyGJXGIKJYVLUUTJ-AWEZNQCLSA-N
MW487.80 g/mol
LogP3.40
Rot. Bonds5

About (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-bromo-2-chlorophenoxy)propan-1-one

(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-bromo-2-chlorophenoxy)propan-1-one (PubChem CID 26542842) has the molecular formula C19H20BrClN2O4S and a molecular weight of 487.80 g/mol. Its IUPAC name is (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-bromo-2-chlorophenoxy)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-bromo-2-chlorophenoxy)propan-1-one
PubChem CID26542842
Molecular FormulaC19H20BrClN2O4S
Molecular Weight487.80 g/mol
Exact Mass486.00
IUPAC Name(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-bromo-2-chlorophenoxy)propan-1-one
SMILESC[C@H](Oc1ccc(Br)cc1Cl)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C19H20BrClN2O4S/c1-14(27-18-8-7-15(20)13-17(18)21)19(24)22-9-11-23(12-10-22)28(25,26)16-5-3-2-4-6-16/h2-8,13-14H,9-12H2,1H3/t14-/m0/s1
InChIKeyGJXGIKJYVLUUTJ-AWEZNQCLSA-N
XLogP3.40
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.80
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one
CID 26201301
(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one
CID 51545756
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one
CID 43875713
(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one
CID 28568311
(2S)-2-(4-bromo-2-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 2409125
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-bromopropan-1-one
CID 107903486
2-(2-chloro-5-methylphenoxy)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55792514
4-(benzenesulfonyl)-N-[3-(4-bromo-2-chlorophenoxy)propyl]piperazine-1-carboxamide
CID 108882635
(2S)-2-(3-chlorophenoxy)-1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 25439683
(2R)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one
CID 92672374
2-(2-chlorophenoxy)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55575046
(2R)-2-(4-bromo-2-chlorophenoxy)-2-phenyl-1-pyrrolidin-1-ylethanone
CID 7700719

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-bromo-2-chlorophenoxy)propan-1-one?
The IUPAC name of (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-bromo-2-chlorophenoxy)propan-1-one (CID 26542842) is (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-bromo-2-chlorophenoxy)propan-1-one.
What is the SMILES notation for (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-bromo-2-chlorophenoxy)propan-1-one?
The canonical SMILES for (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-bromo-2-chlorophenoxy)propan-1-one is C[C@H](Oc1ccc(Br)cc1Cl)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-bromo-2-chlorophenoxy)propan-1-one?
The InChIKey is GJXGIKJYVLUUTJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20BrClN2O4S/c1-14(27-18-8-7-15(20)13-17(18)21)19(24)22-9-11-23(12-10-22)28(25,26)16-5-3-2-4-6-16/h2-8,13-14H,9-12H2,1H3/t14-/m0/s1.
What are the key properties of (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-bromo-2-chlorophenoxy)propan-1-one?
(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-bromo-2-chlorophenoxy)propan-1-one has a molecular weight of 487.80 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-bromo-2-chlorophenoxy)propan-1-one is sourced from PubChem (CID 26542842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).