N-benzyl-2-bromo-2-pyrrolidin-1-ylsulfonylethanamine

C13H19BrN2O2S — CID 15914543

IUPACN-benzyl-2-bromo-2-pyrrolidin-1-ylsulfonylethanamine
SMILESO=S(=O)(C(Br)CNCc1ccccc1)N1CCCC1
InChIInChI=1S/C13H19BrN2O2S/c14-13(19(17,18)16-8-4-5-9-16)11-15-10-12-6-2-1-3-7-12/h1-3,6-7,13,15H,4-5,8-11H2
InChIKeyCFKNWLZQAKGGKC-UHFFFAOYSA-N
MW347.28 g/mol
LogP1.92
Rot. Bonds6

About N-benzyl-2-bromo-2-pyrrolidin-1-ylsulfonylethanamine

N-benzyl-2-bromo-2-pyrrolidin-1-ylsulfonylethanamine (PubChem CID 15914543) has the molecular formula C13H19BrN2O2S and a molecular weight of 347.28 g/mol. Its IUPAC name is N-benzyl-2-bromo-2-pyrrolidin-1-ylsulfonylethanamine.

Molecular Properties

Compound NameN-benzyl-2-bromo-2-pyrrolidin-1-ylsulfonylethanamine
PubChem CID15914543
Molecular FormulaC13H19BrN2O2S
Molecular Weight347.28 g/mol
Exact Mass346.04
IUPAC NameN-benzyl-2-bromo-2-pyrrolidin-1-ylsulfonylethanamine
SMILESO=S(=O)(C(Br)CNCc1ccccc1)N1CCCC1
InChIInChI=1S/C13H19BrN2O2S/c14-13(19(17,18)16-8-4-5-9-16)11-15-10-12-6-2-1-3-7-12/h1-3,6-7,13,15H,4-5,8-11H2
InChIKeyCFKNWLZQAKGGKC-UHFFFAOYSA-N
XLogP1.92
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-benzylpiperidine-1-sulfonamide
CID 2989594
1-[bromo(phenyl)methyl]sulfonylpiperidine
CID 69157308
(2S)-N-benzyl-2-piperidin-1-ylpropan-1-amine
CID 92753834
N-benzyl-1-phenylmethanamine;1-benzylpiperidine
CID 123620397
1-[3-(benzylamino)-2-hydroxypropyl]pyrrolidin-2-one
CID 10957051
N-[(3-bromophenyl)methyl]-2-phenyl-2-pyrrolidin-1-ylethanamine
CID 75854274
N-benzyl-2-methylpropan-1-amine;ethane
CID 142079167
N-[3-(benzylamino)-2-hydroxypropyl]sulfamate
CID 171979162
N-benzyl-5-pyrrolidin-1-ylsulfonylpyridin-2-amine
CID 5268156
2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-benzylacetamide
CID 18137664
N-(imidazo[1,2-a]pyridin-3-ylmethyl)-1-(4-piperidin-1-ylsulfonylphenyl)methanamine
CID 87021417
N-benzyl-1-phenylmethanamine;hydrate
CID 173452781

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-bromo-2-pyrrolidin-1-ylsulfonylethanamine?
The IUPAC name of N-benzyl-2-bromo-2-pyrrolidin-1-ylsulfonylethanamine (CID 15914543) is N-benzyl-2-bromo-2-pyrrolidin-1-ylsulfonylethanamine.
What is the SMILES notation for N-benzyl-2-bromo-2-pyrrolidin-1-ylsulfonylethanamine?
The canonical SMILES for N-benzyl-2-bromo-2-pyrrolidin-1-ylsulfonylethanamine is O=S(=O)(C(Br)CNCc1ccccc1)N1CCCC1.
What is the InChIKey of N-benzyl-2-bromo-2-pyrrolidin-1-ylsulfonylethanamine?
The InChIKey is CFKNWLZQAKGGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2S/c14-13(19(17,18)16-8-4-5-9-16)11-15-10-12-6-2-1-3-7-12/h1-3,6-7,13,15H,4-5,8-11H2.
What are the key properties of N-benzyl-2-bromo-2-pyrrolidin-1-ylsulfonylethanamine?
N-benzyl-2-bromo-2-pyrrolidin-1-ylsulfonylethanamine has a molecular weight of 347.28 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-bromo-2-pyrrolidin-1-ylsulfonylethanamine is sourced from PubChem (CID 15914543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).