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

C15H21BrN2O3S — CID 124694597

IUPAC(2S)-3-(4-bromophenyl)sulfonyl-2-methyl-1-[(3S)-3-methylpiperazin-1-yl]propan-1-one
SMILESC[C@H](CS(=O)(=O)c1ccc(Br)cc1)C(=O)N1CCN[C@@H](C)C1
InChIInChI=1S/C15H21BrN2O3S/c1-11(15(19)18-8-7-17-12(2)9-18)10-22(20,21)14-5-3-13(16)4-6-14/h3-6,11-12,17H,7-10H2,1-2H3/t11-,12+/m1/s1
InChIKeyFRRMMCILOCXIET-NEPJUHHUSA-N
MW389.32 g/mol
LogP1.68
Rot. Bonds4

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

(2S)-3-(4-bromophenyl)sulfonyl-2-methyl-1-[(3S)-3-methylpiperazin-1-yl]propan-1-one (PubChem CID 124694597) has the molecular formula C15H21BrN2O3S and a molecular weight of 389.32 g/mol. Its IUPAC name is (2S)-3-(4-bromophenyl)sulfonyl-2-methyl-1-[(3S)-3-methylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-3-(4-bromophenyl)sulfonyl-2-methyl-1-[(3S)-3-methylpiperazin-1-yl]propan-1-one
PubChem CID124694597
Molecular FormulaC15H21BrN2O3S
Molecular Weight389.32 g/mol
Exact Mass388.05
IUPAC Name(2S)-3-(4-bromophenyl)sulfonyl-2-methyl-1-[(3S)-3-methylpiperazin-1-yl]propan-1-one
SMILESC[C@H](CS(=O)(=O)c1ccc(Br)cc1)C(=O)N1CCN[C@@H](C)C1
InChIInChI=1S/C15H21BrN2O3S/c1-11(15(19)18-8-7-17-12(2)9-18)10-22(20,21)14-5-3-13(16)4-6-14/h3-6,11-12,17H,7-10H2,1-2H3/t11-,12+/m1/s1
InChIKeyFRRMMCILOCXIET-NEPJUHHUSA-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

(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
(2R)-1-[(3S)-3-aminopiperidin-1-yl]-3-(4-bromophenyl)sulfonyl-2-methylpropan-1-one
CID 124594197
(2R)-3-(4-bromophenyl)sulfonyl-2-methyl-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one
CID 124571497
(2R)-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-(4-methoxyphenyl)sulfonyl-2-methylpropan-1-one
CID 124589413
(3S)-1-[(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]pyrrolidine-3-carboxylic acid
CID 125149281
2-[(4-bromophenyl)methylsulfonyl]-1-(3-methylpiperazin-1-yl)ethanone
CID 119580006
(2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonyl-2-methylpropan-1-one
CID 124611502
N-[1-(4-bromophenyl)-3-(3-methylpiperazin-1-yl)-3-oxopropyl]acetamide
CID 119580068
(8aS)-7-[(2R)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]-2-methyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 100700485
(3R)-3-(4-fluorophenyl)sulfonyl-1-[(3R)-3-methylpiperazin-1-yl]butan-1-one
CID 124620623
2-methyl-1-(3-methylpiperazin-1-yl)-4-phenoxybutan-1-one;hydrochloride
CID 119580316

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-bromophenyl)sulfonyl-2-methyl-1-[(3S)-3-methylpiperazin-1-yl]propan-1-one?
The IUPAC name of (2S)-3-(4-bromophenyl)sulfonyl-2-methyl-1-[(3S)-3-methylpiperazin-1-yl]propan-1-one (CID 124694597) is (2S)-3-(4-bromophenyl)sulfonyl-2-methyl-1-[(3S)-3-methylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-3-(4-bromophenyl)sulfonyl-2-methyl-1-[(3S)-3-methylpiperazin-1-yl]propan-1-one?
The canonical SMILES for (2S)-3-(4-bromophenyl)sulfonyl-2-methyl-1-[(3S)-3-methylpiperazin-1-yl]propan-1-one is C[C@H](CS(=O)(=O)c1ccc(Br)cc1)C(=O)N1CCN[C@@H](C)C1.
What is the InChIKey of (2S)-3-(4-bromophenyl)sulfonyl-2-methyl-1-[(3S)-3-methylpiperazin-1-yl]propan-1-one?
The InChIKey is FRRMMCILOCXIET-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H21BrN2O3S/c1-11(15(19)18-8-7-17-12(2)9-18)10-22(20,21)14-5-3-13(16)4-6-14/h3-6,11-12,17H,7-10H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of (2S)-3-(4-bromophenyl)sulfonyl-2-methyl-1-[(3S)-3-methylpiperazin-1-yl]propan-1-one?
(2S)-3-(4-bromophenyl)sulfonyl-2-methyl-1-[(3S)-3-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 (2S)-3-(4-bromophenyl)sulfonyl-2-methyl-1-[(3S)-3-methylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 124694597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).