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

C16H16BrFN2O2S — CID 120767233

IUPAC(3S,4R)-1-(4-bromo-2-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine
SMILESN[C@@H]1CN(S(=O)(=O)c2ccc(Br)cc2F)C[C@H]1c1ccccc1
InChIInChI=1S/C16H16BrFN2O2S/c17-12-6-7-16(14(18)8-12)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
InChIKeyCWUQLWIGSHAXND-DZGCQCFKSA-N
MW399.29 g/mol
LogP2.70
Rot. Bonds3

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

(3S,4R)-1-(4-bromo-2-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine (PubChem CID 120767233) has the molecular formula C16H16BrFN2O2S and a molecular weight of 399.29 g/mol. Its IUPAC name is (3S,4R)-1-(4-bromo-2-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-1-(4-bromo-2-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine
PubChem CID120767233
Molecular FormulaC16H16BrFN2O2S
Molecular Weight399.29 g/mol
Exact Mass398.01
IUPAC Name(3S,4R)-1-(4-bromo-2-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine
SMILESN[C@@H]1CN(S(=O)(=O)c2ccc(Br)cc2F)C[C@H]1c1ccccc1
InChIInChI=1S/C16H16BrFN2O2S/c17-12-6-7-16(14(18)8-12)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
InChIKeyCWUQLWIGSHAXND-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

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Related Compounds

(3S,4R)-1-(4-bromo-2-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766932
(3S,4R)-1-(2-bromo-5-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 120767093
(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)-4-phenyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-amine
CID 120767028
(3S,4R)-1-[(5-bromo-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-amine
CID 120766733
(3S,4R)-1-(2-bromo-3-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120767178
5-(4-bromo-2-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 116527932
1-(4-bromo-2-fluorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 120708382
4-(4-bromo-2-fluorophenyl)sulfonyl-1,2,6-trimethylpiperazine
CID 114389646
2-(3-amino-4-phenylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 90406021
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylbenzonitrile
CID 90406023

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(4-bromo-2-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine?
The IUPAC name of (3S,4R)-1-(4-bromo-2-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine (CID 120767233) is (3S,4R)-1-(4-bromo-2-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-1-(4-bromo-2-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-1-(4-bromo-2-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine is N[C@@H]1CN(S(=O)(=O)c2ccc(Br)cc2F)C[C@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-1-(4-bromo-2-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine?
The InChIKey is CWUQLWIGSHAXND-DZGCQCFKSA-N. The full InChI is InChI=1S/C16H16BrFN2O2S/c17-12-6-7-16(14(18)8-12)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-(4-bromo-2-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine?
(3S,4R)-1-(4-bromo-2-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-(4-bromo-2-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine is sourced from PubChem (CID 120767233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).