(2R)-3-(4-bromophenyl)sulfonyl-2-methyl-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one

C15H21BrN2O3S — CID 124571497

IUPAC(2R)-3-(4-bromophenyl)sulfonyl-2-methyl-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one
SMILESC[C@@H](CS(=O)(=O)c1ccc(Br)cc1)C(=O)N1CCNC[C@@H]1C
InChIInChI=1S/C15H21BrN2O3S/c1-11(15(19)18-8-7-17-9-12(18)2)10-22(20,21)14-5-3-13(16)4-6-14/h3-6,11-12,17H,7-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyCMIPKVMAOSLJSY-RYUDHWBXSA-N
MW389.32 g/mol
LogP1.68
Rot. Bonds4

About (2R)-3-(4-bromophenyl)sulfonyl-2-methyl-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one

(2R)-3-(4-bromophenyl)sulfonyl-2-methyl-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one (PubChem CID 124571497) has the molecular formula C15H21BrN2O3S and a molecular weight of 389.32 g/mol. Its IUPAC name is (2R)-3-(4-bromophenyl)sulfonyl-2-methyl-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-3-(4-bromophenyl)sulfonyl-2-methyl-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one
PubChem CID124571497
Molecular FormulaC15H21BrN2O3S
Molecular Weight389.32 g/mol
Exact Mass388.05
IUPAC Name(2R)-3-(4-bromophenyl)sulfonyl-2-methyl-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one
SMILESC[C@@H](CS(=O)(=O)c1ccc(Br)cc1)C(=O)N1CCNC[C@@H]1C
InChIInChI=1S/C15H21BrN2O3S/c1-11(15(19)18-8-7-17-9-12(18)2)10-22(20,21)14-5-3-13(16)4-6-14/h3-6,11-12,17H,7-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyCMIPKVMAOSLJSY-RYUDHWBXSA-N
XLogP1.68
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.32
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-bromophenyl)sulfonyl-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one
CID 124571632
(2S)-3-(4-bromophenyl)sulfonyl-2-methyl-1-[(3S)-3-methylpiperazin-1-yl]propan-1-one
CID 124694597
4-bromo-N-methyl-N-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide;hydrochloride
CID 119472559
(2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-3-(4-bromophenyl)sulfonyl-2-methylpropan-1-one
CID 125145951
(2R)-1-[(3R)-3-aminopiperidin-1-yl]-3-(4-bromophenyl)sulfonyl-2-methylpropan-1-one
CID 124594199
(4-benzylsulfonylphenyl)-(2-methylpiperazin-1-yl)methanone
CID 119472214
(2R)-1-[(3S)-3-aminopiperidin-1-yl]-3-(4-bromophenyl)sulfonyl-2-methylpropan-1-one
CID 124594197
(2S)-2-(2-bromophenoxy)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one
CID 124571324
4-chloro-N-[1-(2-methylpiperazin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide;hydrochloride
CID 119471892
2-(2-bromophenoxy)-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride
CID 119472199
3-(4-bromophenyl)sulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one
CID 119473732
3-(4-fluorophenyl)sulfonyl-1-(2-methylpiperazin-1-yl)butan-1-one;hydrochloride
CID 119470739

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-bromophenyl)sulfonyl-2-methyl-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one?
The IUPAC name of (2R)-3-(4-bromophenyl)sulfonyl-2-methyl-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one (CID 124571497) is (2R)-3-(4-bromophenyl)sulfonyl-2-methyl-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-3-(4-bromophenyl)sulfonyl-2-methyl-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one?
The canonical SMILES for (2R)-3-(4-bromophenyl)sulfonyl-2-methyl-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one is C[C@@H](CS(=O)(=O)c1ccc(Br)cc1)C(=O)N1CCNC[C@@H]1C.
What is the InChIKey of (2R)-3-(4-bromophenyl)sulfonyl-2-methyl-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one?
The InChIKey is CMIPKVMAOSLJSY-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H21BrN2O3S/c1-11(15(19)18-8-7-17-9-12(18)2)10-22(20,21)14-5-3-13(16)4-6-14/h3-6,11-12,17H,7-10H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of (2R)-3-(4-bromophenyl)sulfonyl-2-methyl-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one?
(2R)-3-(4-bromophenyl)sulfonyl-2-methyl-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one has a molecular weight of 389.32 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-bromophenyl)sulfonyl-2-methyl-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 124571497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).