N-[(2S,3S)-2-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-1-fluoromethanesulfonamide

C12H16BrFN2O2S — CID 137461745

IUPACN-[(2S,3S)-2-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-1-fluoromethanesulfonamide
SMILESO=S(=O)(CF)N[C@H]1CCN[C@H]1Cc1cccc(Br)c1
InChIInChI=1S/C12H16BrFN2O2S/c13-10-3-1-2-9(6-10)7-12-11(4-5-15-12)16-19(17,18)8-14/h1-3,6,11-12,15-16H,4-5,7-8H2/t11-,12-/m0/s1
InChIKeyKGLZWRVUUBWHKC-RYUDHWBXSA-N
MW351.24 g/mol
LogP1.57
Rot. Bonds5

About N-[(2S,3S)-2-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-1-fluoromethanesulfonamide

N-[(2S,3S)-2-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-1-fluoromethanesulfonamide (PubChem CID 137461745) has the molecular formula C12H16BrFN2O2S and a molecular weight of 351.24 g/mol. Its IUPAC name is N-[(2S,3S)-2-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-1-fluoromethanesulfonamide.

Molecular Properties

Compound NameN-[(2S,3S)-2-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-1-fluoromethanesulfonamide
PubChem CID137461745
Molecular FormulaC12H16BrFN2O2S
Molecular Weight351.24 g/mol
Exact Mass350.01
IUPAC NameN-[(2S,3S)-2-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-1-fluoromethanesulfonamide
SMILESO=S(=O)(CF)N[C@H]1CCN[C@H]1Cc1cccc(Br)c1
InChIInChI=1S/C12H16BrFN2O2S/c13-10-3-1-2-9(6-10)7-12-11(4-5-15-12)16-19(17,18)8-14/h1-3,6,11-12,15-16H,4-5,7-8H2/t11-,12-/m0/s1
InChIKeyKGLZWRVUUBWHKC-RYUDHWBXSA-N
XLogP1.57
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 51.57
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-bromophenyl)methyl]pyrrolidin-3-yl]-1-fluoromethanesulfonamide?
The IUPAC name of N-[(2S,3S)-2-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-1-fluoromethanesulfonamide (CID 137461745) is N-[(2S,3S)-2-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-1-fluoromethanesulfonamide.
What is the SMILES notation for N-[(2S,3S)-2-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-1-fluoromethanesulfonamide?
The canonical SMILES for N-[(2S,3S)-2-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-1-fluoromethanesulfonamide is O=S(=O)(CF)N[C@H]1CCN[C@H]1Cc1cccc(Br)c1.
What is the InChIKey of N-[(2S,3S)-2-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-1-fluoromethanesulfonamide?
The InChIKey is KGLZWRVUUBWHKC-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H16BrFN2O2S/c13-10-3-1-2-9(6-10)7-12-11(4-5-15-12)16-19(17,18)8-14/h1-3,6,11-12,15-16H,4-5,7-8H2/t11-,12-/m0/s1.
What are the key properties of N-[(2S,3S)-2-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-1-fluoromethanesulfonamide?
N-[(2S,3S)-2-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-1-fluoromethanesulfonamide has a molecular weight of 351.24 g/mol, XLogP of 1.57, 5 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-bromophenyl)methyl]pyrrolidin-3-yl]-1-fluoromethanesulfonamide is sourced from PubChem (CID 137461745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).