(2R)-1-[(3S)-3-aminopiperidin-1-yl]-3-(4-bromophenyl)sulfonyl-2-methylpropan-1-one

C15H21BrN2O3S — CID 124594197

IUPAC(2R)-1-[(3S)-3-aminopiperidin-1-yl]-3-(4-bromophenyl)sulfonyl-2-methylpropan-1-one
SMILESC[C@@H](CS(=O)(=O)c1ccc(Br)cc1)C(=O)N1CCC[C@H](N)C1
InChIInChI=1S/C15H21BrN2O3S/c1-11(15(19)18-8-2-3-13(17)9-18)10-22(20,21)14-6-4-12(16)5-7-14/h4-7,11,13H,2-3,8-10,17H2,1H3/t11-,13-/m0/s1
InChIKeyJJTJPQGWAHQSKU-AAEUAGOBSA-N
MW389.32 g/mol
LogP1.81
Rot. Bonds4

About (2R)-1-[(3S)-3-aminopiperidin-1-yl]-3-(4-bromophenyl)sulfonyl-2-methylpropan-1-one

(2R)-1-[(3S)-3-aminopiperidin-1-yl]-3-(4-bromophenyl)sulfonyl-2-methylpropan-1-one (PubChem CID 124594197) has the molecular formula C15H21BrN2O3S and a molecular weight of 389.32 g/mol. Its IUPAC name is (2R)-1-[(3S)-3-aminopiperidin-1-yl]-3-(4-bromophenyl)sulfonyl-2-methylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-[(3S)-3-aminopiperidin-1-yl]-3-(4-bromophenyl)sulfonyl-2-methylpropan-1-one
PubChem CID124594197
Molecular FormulaC15H21BrN2O3S
Molecular Weight389.32 g/mol
Exact Mass388.05
IUPAC Name(2R)-1-[(3S)-3-aminopiperidin-1-yl]-3-(4-bromophenyl)sulfonyl-2-methylpropan-1-one
SMILESC[C@@H](CS(=O)(=O)c1ccc(Br)cc1)C(=O)N1CCC[C@H](N)C1
InChIInChI=1S/C15H21BrN2O3S/c1-11(15(19)18-8-2-3-13(17)9-18)10-22(20,21)14-6-4-12(16)5-7-14/h4-7,11,13H,2-3,8-10,17H2,1H3/t11-,13-/m0/s1
InChIKeyJJTJPQGWAHQSKU-AAEUAGOBSA-N
XLogP1.81
TPSA80.47 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 ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[(3R)-3-aminopiperidin-1-yl]-3-(4-bromophenyl)sulfonyl-2-methylpropan-1-one
CID 124594199
(2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-3-(4-bromophenyl)sulfonyl-2-methylpropan-1-one
CID 125145951
(2S)-3-(4-bromophenyl)sulfonyl-2-methyl-1-[(3S)-3-methylpiperazin-1-yl]propan-1-one
CID 124694597
3-(4-fluorophenyl)sulfonyl-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119396399
(2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonyl-2-methylpropan-1-one
CID 124611502
(3S)-1-[(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]pyrrolidine-3-carboxylic acid
CID 125149281
(2S)-1-[(3S)-3-aminopiperidin-1-yl]-2-methyl-3-phenylsulfanylpropan-1-one
CID 124594002
4-(3-aminopiperidine-1-carbonyl)-N-propan-2-ylbenzenesulfonamide
CID 119380917
1-(3-aminopiperidin-1-yl)-2-[(4-bromophenyl)methylsulfonyl]ethanone
CID 119380958
(2R)-3-(4-bromophenyl)sulfonyl-2-methyl-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one
CID 124571497
4-(3-aminopiperidine-1-carbonyl)-N-propan-2-ylbenzenesulfonamide;hydrochloride
CID 119380916
1-[(3R)-3-aminopiperidin-1-yl]-2-chloropropan-1-one
CID 165442334

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3S)-3-aminopiperidin-1-yl]-3-(4-bromophenyl)sulfonyl-2-methylpropan-1-one?
The IUPAC name of (2R)-1-[(3S)-3-aminopiperidin-1-yl]-3-(4-bromophenyl)sulfonyl-2-methylpropan-1-one (CID 124594197) is (2R)-1-[(3S)-3-aminopiperidin-1-yl]-3-(4-bromophenyl)sulfonyl-2-methylpropan-1-one.
What is the SMILES notation for (2R)-1-[(3S)-3-aminopiperidin-1-yl]-3-(4-bromophenyl)sulfonyl-2-methylpropan-1-one?
The canonical SMILES for (2R)-1-[(3S)-3-aminopiperidin-1-yl]-3-(4-bromophenyl)sulfonyl-2-methylpropan-1-one is C[C@@H](CS(=O)(=O)c1ccc(Br)cc1)C(=O)N1CCC[C@H](N)C1.
What is the InChIKey of (2R)-1-[(3S)-3-aminopiperidin-1-yl]-3-(4-bromophenyl)sulfonyl-2-methylpropan-1-one?
The InChIKey is JJTJPQGWAHQSKU-AAEUAGOBSA-N. The full InChI is InChI=1S/C15H21BrN2O3S/c1-11(15(19)18-8-2-3-13(17)9-18)10-22(20,21)14-6-4-12(16)5-7-14/h4-7,11,13H,2-3,8-10,17H2,1H3/t11-,13-/m0/s1.
What are the key properties of (2R)-1-[(3S)-3-aminopiperidin-1-yl]-3-(4-bromophenyl)sulfonyl-2-methylpropan-1-one?
(2R)-1-[(3S)-3-aminopiperidin-1-yl]-3-(4-bromophenyl)sulfonyl-2-methylpropan-1-one has a molecular weight of 389.32 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3S)-3-aminopiperidin-1-yl]-3-(4-bromophenyl)sulfonyl-2-methylpropan-1-one is sourced from PubChem (CID 124594197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).