(3S,4R)-1-(2-bromo-5-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine

C16H16BrFN2O2S — CID 120767093

IUPAC(3S,4R)-1-(2-bromo-5-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine
SMILESN[C@@H]1CN(S(=O)(=O)c2cc(F)ccc2Br)C[C@H]1c1ccccc1
InChIInChI=1S/C16H16BrFN2O2S/c17-14-7-6-12(18)8-16(14)23(21,22)20-9-13(15(19)10-20)11-4-2-1-3-5-11/h1-8,13,15H,9-10,19H2/t13-,15+/m0/s1
InChIKeyGLLLYFITCYZSMC-DZGCQCFKSA-N
MW399.29 g/mol
LogP2.70
Rot. Bonds3

About (3S,4R)-1-(2-bromo-5-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine

(3S,4R)-1-(2-bromo-5-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine (PubChem CID 120767093) has the molecular formula C16H16BrFN2O2S and a molecular weight of 399.29 g/mol. Its IUPAC name is (3S,4R)-1-(2-bromo-5-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-1-(2-bromo-5-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine
PubChem CID120767093
Molecular FormulaC16H16BrFN2O2S
Molecular Weight399.29 g/mol
Exact Mass398.01
IUPAC Name(3S,4R)-1-(2-bromo-5-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine
SMILESN[C@@H]1CN(S(=O)(=O)c2cc(F)ccc2Br)C[C@H]1c1ccccc1
InChIInChI=1S/C16H16BrFN2O2S/c17-14-7-6-12(18)8-16(14)23(21,22)20-9-13(15(19)10-20)11-4-2-1-3-5-11/h1-8,13,15H,9-10,19H2/t13-,15+/m0/s1
InChIKeyGLLLYFITCYZSMC-DZGCQCFKSA-N
XLogP2.70
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,4R)-1-(2-bromo-5-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4R)-1-(4-bromo-2-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 120767233
(3S,4R)-1-(3,5-difluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 120767014
(3S,4R)-1-(3-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766465
(3S,4R)-1-(4-bromo-2-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766932
[(3R,4R)-1-(5-fluoro-2-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120766020
(3S,4R)-4-phenyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-amine
CID 120767028
(3S,4R)-1-(2-bromo-3-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120767178
2-(3-amino-4-phenylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 90406021
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylbenzonitrile
CID 90406023
(3S,4R)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120767198
(3S,4R)-1-[(5-bromo-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-amine
CID 120766733
(3S,4R)-1-[2-(methoxymethyl)phenyl]sulfonyl-4-phenylpyrrolidin-3-amine
CID 120766979

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(2-bromo-5-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine?
The IUPAC name of (3S,4R)-1-(2-bromo-5-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine (CID 120767093) is (3S,4R)-1-(2-bromo-5-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-1-(2-bromo-5-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-1-(2-bromo-5-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine is N[C@@H]1CN(S(=O)(=O)c2cc(F)ccc2Br)C[C@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-1-(2-bromo-5-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine?
The InChIKey is GLLLYFITCYZSMC-DZGCQCFKSA-N. The full InChI is InChI=1S/C16H16BrFN2O2S/c17-14-7-6-12(18)8-16(14)23(21,22)20-9-13(15(19)10-20)11-4-2-1-3-5-11/h1-8,13,15H,9-10,19H2/t13-,15+/m0/s1.
What are the key properties of (3S,4R)-1-(2-bromo-5-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine?
(3S,4R)-1-(2-bromo-5-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine has a molecular weight of 399.29 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(2-bromo-5-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine is sourced from PubChem (CID 120767093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).