[(3R,4R)-1-(2-fluoro-3-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride

C18H22ClFN2O2S — CID 120765783

IUPAC[(3R,4R)-1-(2-fluoro-3-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCc1cccc(S(=O)(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)c1F.Cl
InChIInChI=1S/C18H21FN2O2S.ClH/c1-13-6-5-9-17(18(13)19)24(22,23)21-11-15(10-20)16(12-21)14-7-3-2-4-8-14;/h2-9,15-16H,10-12,20H2,1H3;1H/t15-,16+;/m1./s1
InChIKeyQSPALDSVLBJOIS-RCPFAERMSA-N
MW384.90 g/mol
LogP2.92
Rot. Bonds4

About [(3R,4R)-1-(2-fluoro-3-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride

[(3R,4R)-1-(2-fluoro-3-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 120765783) has the molecular formula C18H22ClFN2O2S and a molecular weight of 384.90 g/mol. Its IUPAC name is [(3R,4R)-1-(2-fluoro-3-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[(3R,4R)-1-(2-fluoro-3-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID120765783
Molecular FormulaC18H22ClFN2O2S
Molecular Weight384.90 g/mol
Exact Mass384.11
IUPAC Name[(3R,4R)-1-(2-fluoro-3-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCc1cccc(S(=O)(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)c1F.Cl
InChIInChI=1S/C18H21FN2O2S.ClH/c1-13-6-5-9-17(18(13)19)24(22,23)21-11-15(10-20)16(12-21)14-7-3-2-4-8-14;/h2-9,15-16H,10-12,20H2,1H3;1H/t15-,16+;/m1./s1
InChIKeyQSPALDSVLBJOIS-RCPFAERMSA-N
XLogP2.92
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.90
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R,4R)-1-(2,3-difluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120766238
[(3R,4R)-1-(5-fluoro-2-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120766020
[(3R,4R)-1-(3,5-difluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766179
[(3R,4R)-1-(5-chloro-2-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120894325
[(3R,4R)-1-(3-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120765692
[(3R,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120765992
[(3R,4R)-1-(5-chloro-2-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120894326
[(3R,4R)-1-(4-methylsulfanylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765739
[(3R,4R)-1-(4-ethylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765835
(3S,4R)-1-(2-bromo-3-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120767178
5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione
CID 120765702
[(3R,4R)-1-(3-methyl-4-nitrophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766051

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-(2-fluoro-3-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [(3R,4R)-1-(2-fluoro-3-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride (CID 120765783) is [(3R,4R)-1-(2-fluoro-3-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [(3R,4R)-1-(2-fluoro-3-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [(3R,4R)-1-(2-fluoro-3-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride is Cc1cccc(S(=O)(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)c1F.Cl.
What is the InChIKey of [(3R,4R)-1-(2-fluoro-3-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is QSPALDSVLBJOIS-RCPFAERMSA-N. The full InChI is InChI=1S/C18H21FN2O2S.ClH/c1-13-6-5-9-17(18(13)19)24(22,23)21-11-15(10-20)16(12-21)14-7-3-2-4-8-14;/h2-9,15-16H,10-12,20H2,1H3;1H/t15-,16+;/m1./s1.
What are the key properties of [(3R,4R)-1-(2-fluoro-3-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
[(3R,4R)-1-(2-fluoro-3-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 384.90 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-(2-fluoro-3-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 120765783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).