(3S,4R)-1-[(5-bromo-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-amine

C15H16BrN3O2S — CID 120766733

IUPAC(3S,4R)-1-[(5-bromo-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-amine
SMILESN[C@@H]1CN(S(=O)(=O)c2cncc(Br)c2)C[C@H]1c1ccccc1
InChIInChI=1S/C15H16BrN3O2S/c16-12-6-13(8-18-7-12)22(20,21)19-9-14(15(17)10-19)11-4-2-1-3-5-11/h1-8,14-15H,9-10,17H2/t14-,15+/m0/s1
InChIKeyITJBKAXCIBDKAJ-LSDHHAIUSA-N
MW382.28 g/mol
LogP1.96
Rot. Bonds3

About (3S,4R)-1-[(5-bromo-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-amine

(3S,4R)-1-[(5-bromo-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-amine (PubChem CID 120766733) has the molecular formula C15H16BrN3O2S and a molecular weight of 382.28 g/mol. Its IUPAC name is (3S,4R)-1-[(5-bromo-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-1-[(5-bromo-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-amine
PubChem CID120766733
Molecular FormulaC15H16BrN3O2S
Molecular Weight382.28 g/mol
Exact Mass381.01
IUPAC Name(3S,4R)-1-[(5-bromo-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-amine
SMILESN[C@@H]1CN(S(=O)(=O)c2cncc(Br)c2)C[C@H]1c1ccccc1
InChIInChI=1S/C15H16BrN3O2S/c16-12-6-13(8-18-7-12)22(20,21)19-9-14(15(17)10-19)11-4-2-1-3-5-11/h1-8,14-15H,9-10,17H2/t14-,15+/m0/s1
InChIKeyITJBKAXCIBDKAJ-LSDHHAIUSA-N
XLogP1.96
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.28
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,4R)-1-[(5-bromo-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120765940
(3S,4R)-1-[(5-chloro-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766635
1-[(5-bromo-3-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-amine
CID 103576433
(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-[(6-methyl-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766996
(3S,4R)-1-(4-bromo-2-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 120767233
(3S,4R)-1-(4-bromo-2-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766932
(3S,4R)-4-phenyl-1-(3-propan-2-ylphenyl)sulfonylpyrrolidin-3-amine
CID 120766881
(3S,4R)-1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 90406705
(3S,4R)-1-(2-bromo-5-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 120767093
(3S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766609

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(5-bromo-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-amine?
The IUPAC name of (3S,4R)-1-[(5-bromo-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-amine (CID 120766733) is (3S,4R)-1-[(5-bromo-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-1-[(5-bromo-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-1-[(5-bromo-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-amine is N[C@@H]1CN(S(=O)(=O)c2cncc(Br)c2)C[C@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-1-[(5-bromo-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-amine?
The InChIKey is ITJBKAXCIBDKAJ-LSDHHAIUSA-N. The full InChI is InChI=1S/C15H16BrN3O2S/c16-12-6-13(8-18-7-12)22(20,21)19-9-14(15(17)10-19)11-4-2-1-3-5-11/h1-8,14-15H,9-10,17H2/t14-,15+/m0/s1.
What are the key properties of (3S,4R)-1-[(5-bromo-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-amine?
(3S,4R)-1-[(5-bromo-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-amine has a molecular weight of 382.28 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(5-bromo-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-amine is sourced from PubChem (CID 120766733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).