(2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-3-(4-bromophenyl)sulfonyl-2-methylpropan-1-one

C15H21BrN2O3S — CID 125145951

IUPAC(2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-3-(4-bromophenyl)sulfonyl-2-methylpropan-1-one
SMILESC[C@H](CS(=O)(=O)c1ccc(Br)cc1)C(=O)N1CC[C@@H](CN)C1
InChIInChI=1S/C15H21BrN2O3S/c1-11(15(19)18-7-6-12(8-17)9-18)10-22(20,21)14-4-2-13(16)3-5-14/h2-5,11-12H,6-10,17H2,1H3/t11-,12+/m1/s1
InChIKeyAROSRLXDOFGTOW-NEPJUHHUSA-N
MW389.32 g/mol
LogP1.67
Rot. Bonds5

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

(2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-3-(4-bromophenyl)sulfonyl-2-methylpropan-1-one (PubChem CID 125145951) has the molecular formula C15H21BrN2O3S and a molecular weight of 389.32 g/mol. Its IUPAC name is (2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-3-(4-bromophenyl)sulfonyl-2-methylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-3-(4-bromophenyl)sulfonyl-2-methylpropan-1-one
PubChem CID125145951
Molecular FormulaC15H21BrN2O3S
Molecular Weight389.32 g/mol
Exact Mass388.05
IUPAC Name(2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-3-(4-bromophenyl)sulfonyl-2-methylpropan-1-one
SMILESC[C@H](CS(=O)(=O)c1ccc(Br)cc1)C(=O)N1CC[C@@H](CN)C1
InChIInChI=1S/C15H21BrN2O3S/c1-11(15(19)18-7-6-12(8-17)9-18)10-22(20,21)14-4-2-13(16)3-5-14/h2-5,11-12H,6-10,17H2,1H3/t11-,12+/m1/s1
InChIKeyAROSRLXDOFGTOW-NEPJUHHUSA-N
XLogP1.67
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.32
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonyl-2-methylpropan-1-one
CID 124611502
(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
(2S)-3-(4-bromophenyl)sulfonyl-2-methyl-1-[(3S)-3-methylpiperazin-1-yl]propan-1-one
CID 124694597
N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-chlorobenzenesulfonamide
CID 119485391
(3S)-1-[(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]pyrrolidine-3-carboxylic acid
CID 125149281
2-amino-1-[3-(aminomethyl)pyrrolidin-1-yl]propan-1-one
CID 131134494
3-(4-fluorophenyl)sulfonyl-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119396399
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one;hydrochloride
CID 119484101
N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 119486329
(2R)-3-(4-bromophenyl)sulfonyl-2-methyl-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one
CID 124571497
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone
CID 124612046

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-3-(4-bromophenyl)sulfonyl-2-methylpropan-1-one?
The IUPAC name of (2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-3-(4-bromophenyl)sulfonyl-2-methylpropan-1-one (CID 125145951) is (2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-3-(4-bromophenyl)sulfonyl-2-methylpropan-1-one.
What is the SMILES notation for (2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-3-(4-bromophenyl)sulfonyl-2-methylpropan-1-one?
The canonical SMILES for (2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-3-(4-bromophenyl)sulfonyl-2-methylpropan-1-one is C[C@H](CS(=O)(=O)c1ccc(Br)cc1)C(=O)N1CC[C@@H](CN)C1.
What is the InChIKey of (2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-3-(4-bromophenyl)sulfonyl-2-methylpropan-1-one?
The InChIKey is AROSRLXDOFGTOW-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H21BrN2O3S/c1-11(15(19)18-7-6-12(8-17)9-18)10-22(20,21)14-4-2-13(16)3-5-14/h2-5,11-12H,6-10,17H2,1H3/t11-,12+/m1/s1.
What are the key properties of (2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-3-(4-bromophenyl)sulfonyl-2-methylpropan-1-one?
(2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-3-(4-bromophenyl)sulfonyl-2-methylpropan-1-one has a molecular weight of 389.32 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-3-(4-bromophenyl)sulfonyl-2-methylpropan-1-one is sourced from PubChem (CID 125145951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).