(3S,4R)-1-(3-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride

C16H18ClFN2O2S — CID 120766465

IUPAC(3S,4R)-1-(3-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
SMILESCl.N[C@@H]1CN(S(=O)(=O)c2cccc(F)c2)C[C@H]1c1ccccc1
InChIInChI=1S/C16H17FN2O2S.ClH/c17-13-7-4-8-14(9-13)22(20,21)19-10-15(16(18)11-19)12-5-2-1-3-6-12;/h1-9,15-16H,10-11,18H2;1H/t15-,16+;/m0./s1
InChIKeyOIIYBZOPIRBECF-IDVLALEDSA-N
MW356.85 g/mol
LogP2.36
Rot. Bonds3

About (3S,4R)-1-(3-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride

(3S,4R)-1-(3-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride (PubChem CID 120766465) has the molecular formula C16H18ClFN2O2S and a molecular weight of 356.85 g/mol. Its IUPAC name is (3S,4R)-1-(3-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3S,4R)-1-(3-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
PubChem CID120766465
Molecular FormulaC16H18ClFN2O2S
Molecular Weight356.85 g/mol
Exact Mass356.08
IUPAC Name(3S,4R)-1-(3-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
SMILESCl.N[C@@H]1CN(S(=O)(=O)c2cccc(F)c2)C[C@H]1c1ccccc1
InChIInChI=1S/C16H17FN2O2S.ClH/c17-13-7-4-8-14(9-13)22(20,21)19-10-15(16(18)11-19)12-5-2-1-3-6-12;/h1-9,15-16H,10-11,18H2;1H/t15-,16+;/m0./s1
InChIKeyOIIYBZOPIRBECF-IDVLALEDSA-N
XLogP2.36
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R)-1-(3,5-difluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 120767014
[(3R,4R)-1-(3-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120765692
(3S,4R)-4-phenyl-1-(3-propan-2-ylphenyl)sulfonylpyrrolidin-3-amine
CID 120766881
(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
(3S,4R)-1-(4-methoxy-3-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766926
(3S,4R)-1-(3,4-dimethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120767196
3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-N-cyclopropylbenzamide
CID 120767034
[(3R,4R)-1-(3,5-difluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766179
3-(benzenesulfonyl)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane
CID 53164994
(3S,4R)-1-[(5-chloro-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766635
4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride
CID 120766572

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(3-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride?
The IUPAC name of (3S,4R)-1-(3-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride (CID 120766465) is (3S,4R)-1-(3-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for (3S,4R)-1-(3-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride?
The canonical SMILES for (3S,4R)-1-(3-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride is Cl.N[C@@H]1CN(S(=O)(=O)c2cccc(F)c2)C[C@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-1-(3-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride?
The InChIKey is OIIYBZOPIRBECF-IDVLALEDSA-N. The full InChI is InChI=1S/C16H17FN2O2S.ClH/c17-13-7-4-8-14(9-13)22(20,21)19-10-15(16(18)11-19)12-5-2-1-3-6-12;/h1-9,15-16H,10-11,18H2;1H/t15-,16+;/m0./s1.
What are the key properties of (3S,4R)-1-(3-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride?
(3S,4R)-1-(3-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride has a molecular weight of 356.85 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(3-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 120766465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).