[(3R,4R)-1-[(5-bromo-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-yl]methanamine

C16H18BrN3O2S — CID 120765940

IUPAC[(3R,4R)-1-[(5-bromo-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-yl]methanamine
SMILESNC[C@@H]1CN(S(=O)(=O)c2cncc(Br)c2)C[C@H]1c1ccccc1
InChIInChI=1S/C16H18BrN3O2S/c17-14-6-15(9-19-8-14)23(21,22)20-10-13(7-18)16(11-20)12-4-2-1-3-5-12/h1-6,8-9,13,16H,7,10-11,18H2/t13-,16+/m1/s1
InChIKeyIQCJKWKGXAVDHP-CJNGLKHVSA-N
MW396.31 g/mol
LogP2.21
Rot. Bonds4

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

[(3R,4R)-1-[(5-bromo-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-yl]methanamine (PubChem CID 120765940) has the molecular formula C16H18BrN3O2S and a molecular weight of 396.31 g/mol. Its IUPAC name is [(3R,4R)-1-[(5-bromo-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[(3R,4R)-1-[(5-bromo-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-yl]methanamine
PubChem CID120765940
Molecular FormulaC16H18BrN3O2S
Molecular Weight396.31 g/mol
Exact Mass395.03
IUPAC Name[(3R,4R)-1-[(5-bromo-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-yl]methanamine
SMILESNC[C@@H]1CN(S(=O)(=O)c2cncc(Br)c2)C[C@H]1c1ccccc1
InChIInChI=1S/C16H18BrN3O2S/c17-14-6-15(9-19-8-14)23(21,22)20-10-13(7-18)16(11-20)12-4-2-1-3-5-12/h1-6,8-9,13,16H,7,10-11,18H2/t13-,16+/m1/s1
InChIKeyIQCJKWKGXAVDHP-CJNGLKHVSA-N
XLogP2.21
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.31
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-1-[(5-bromo-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-amine
CID 120766733
[(3R,4R)-1-(3,5-difluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766179
[(3R,4R)-1-(3-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120765692
[(3R,4R)-1-(1-methylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765647
[(3R,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120765992
[(3R,4R)-4-phenyl-1-(1-phenylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]methanamine
CID 120766302
[(3R,4R)-1-(1-ethylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766131
[(3R,4R)-1-(4-ethylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765835
[(3R,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine
CID 120765834
[(3R,4R)-1-(1,3-dihydro-2-benzofuran-5-ylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766029
(3S,4R)-1-[(5-chloro-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766635
[(3R,4R)-1-(4-methylsulfanylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765739

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-[(5-bromo-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-yl]methanamine?
The IUPAC name of [(3R,4R)-1-[(5-bromo-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-yl]methanamine (CID 120765940) is [(3R,4R)-1-[(5-bromo-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [(3R,4R)-1-[(5-bromo-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [(3R,4R)-1-[(5-bromo-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-yl]methanamine is NC[C@@H]1CN(S(=O)(=O)c2cncc(Br)c2)C[C@H]1c1ccccc1.
What is the InChIKey of [(3R,4R)-1-[(5-bromo-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-yl]methanamine?
The InChIKey is IQCJKWKGXAVDHP-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H18BrN3O2S/c17-14-6-15(9-19-8-14)23(21,22)20-10-13(7-18)16(11-20)12-4-2-1-3-5-12/h1-6,8-9,13,16H,7,10-11,18H2/t13-,16+/m1/s1.
What are the key properties of [(3R,4R)-1-[(5-bromo-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-yl]methanamine?
[(3R,4R)-1-[(5-bromo-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-yl]methanamine has a molecular weight of 396.31 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-[(5-bromo-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 120765940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).