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

C19H25ClN2O2S — CID 120765835

IUPAC[(3R,4R)-1-(4-ethylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCCc1ccc(S(=O)(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1.Cl
InChIInChI=1S/C19H24N2O2S.ClH/c1-2-15-8-10-18(11-9-15)24(22,23)21-13-17(12-20)19(14-21)16-6-4-3-5-7-16;/h3-11,17,19H,2,12-14,20H2,1H3;1H/t17-,19+;/m1./s1
InChIKeyRRJWIVKEYGISCA-ZFNKBKEPSA-N
MW380.94 g/mol
LogP3.03
Rot. Bonds5

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

[(3R,4R)-1-(4-ethylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 120765835) has the molecular formula C19H25ClN2O2S and a molecular weight of 380.94 g/mol. Its IUPAC name is [(3R,4R)-1-(4-ethylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[(3R,4R)-1-(4-ethylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID120765835
Molecular FormulaC19H25ClN2O2S
Molecular Weight380.94 g/mol
Exact Mass380.13
IUPAC Name[(3R,4R)-1-(4-ethylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCCc1ccc(S(=O)(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1.Cl
InChIInChI=1S/C19H24N2O2S.ClH/c1-2-15-8-10-18(11-9-15)24(22,23)21-13-17(12-20)19(14-21)16-6-4-3-5-7-16;/h3-11,17,19H,2,12-14,20H2,1H3;1H/t17-,19+;/m1./s1
InChIKeyRRJWIVKEYGISCA-ZFNKBKEPSA-N
XLogP3.03
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.94
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120765992
[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766267
[(3R,4R)-1-(4-methylsulfanylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765739
1-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonylphenyl]ethanone;hydrochloride
CID 120765905
[(3R,4R)-4-phenyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765631
[(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-(1-ethylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766131
[(3R,4R)-1-(1,3-dihydro-2-benzofuran-5-ylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766029
[(3R,4R)-1-(5-ethylthiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766027
[(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-(4-ethylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [(3R,4R)-1-(4-ethylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride (CID 120765835) is [(3R,4R)-1-(4-ethylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [(3R,4R)-1-(4-ethylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [(3R,4R)-1-(4-ethylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride is CCc1ccc(S(=O)(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1.Cl.
What is the InChIKey of [(3R,4R)-1-(4-ethylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is RRJWIVKEYGISCA-ZFNKBKEPSA-N. The full InChI is InChI=1S/C19H24N2O2S.ClH/c1-2-15-8-10-18(11-9-15)24(22,23)21-13-17(12-20)19(14-21)16-6-4-3-5-7-16;/h3-11,17,19H,2,12-14,20H2,1H3;1H/t17-,19+;/m1./s1.
What are the key properties of [(3R,4R)-1-(4-ethylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
[(3R,4R)-1-(4-ethylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 380.94 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-(4-ethylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 120765835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).