N-[(2S,3S)-2-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide

C12H16BrFN2O2S — CID 137461639

IUPACN-[(2S,3S)-2-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCN[C@H]1Cc1cc(F)cc(Br)c1
InChIInChI=1S/C12H16BrFN2O2S/c1-19(17,18)16-11-2-3-15-12(11)6-8-4-9(13)7-10(14)5-8/h4-5,7,11-12,15-16H,2-3,6H2,1H3/t11-,12-/m0/s1
InChIKeyUYWPIVIQORWDOI-RYUDHWBXSA-N
MW351.24 g/mol
LogP1.41
Rot. Bonds4

About N-[(2S,3S)-2-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide

N-[(2S,3S)-2-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide (PubChem CID 137461639) has the molecular formula C12H16BrFN2O2S and a molecular weight of 351.24 g/mol. Its IUPAC name is N-[(2S,3S)-2-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2S,3S)-2-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
PubChem CID137461639
Molecular FormulaC12H16BrFN2O2S
Molecular Weight351.24 g/mol
Exact Mass350.01
IUPAC NameN-[(2S,3S)-2-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCN[C@H]1Cc1cc(F)cc(Br)c1
InChIInChI=1S/C12H16BrFN2O2S/c1-19(17,18)16-11-2-3-15-12(11)6-8-4-9(13)7-10(14)5-8/h4-5,7,11-12,15-16H,2-3,6H2,1H3/t11-,12-/m0/s1
InChIKeyUYWPIVIQORWDOI-RYUDHWBXSA-N
XLogP1.41
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-2-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2S,3S)-2-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide (CID 137461639) is N-[(2S,3S)-2-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2S,3S)-2-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2S,3S)-2-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide is CS(=O)(=O)N[C@H]1CCN[C@H]1Cc1cc(F)cc(Br)c1.
What is the InChIKey of N-[(2S,3S)-2-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is UYWPIVIQORWDOI-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H16BrFN2O2S/c1-19(17,18)16-11-2-3-15-12(11)6-8-4-9(13)7-10(14)5-8/h4-5,7,11-12,15-16H,2-3,6H2,1H3/t11-,12-/m0/s1.
What are the key properties of N-[(2S,3S)-2-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide?
N-[(2S,3S)-2-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 351.24 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-2-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 137461639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).