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

C19H25ClN2O3S — CID 120766267

IUPAC[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCCOc1ccc(S(=O)(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1.Cl
InChIInChI=1S/C19H24N2O3S.ClH/c1-2-24-17-8-10-18(11-9-17)25(22,23)21-13-16(12-20)19(14-21)15-6-4-3-5-7-15;/h3-11,16,19H,2,12-14,20H2,1H3;1H/t16-,19+;/m1./s1
InChIKeyMBPOVLJNEWUCSW-VWJDFLIZSA-N
MW396.94 g/mol
LogP2.87
Rot. Bonds6

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

[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 120766267) has the molecular formula C19H25ClN2O3S and a molecular weight of 396.94 g/mol. Its IUPAC name is [(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID120766267
Molecular FormulaC19H25ClN2O3S
Molecular Weight396.94 g/mol
Exact Mass396.13
IUPAC Name[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCCOc1ccc(S(=O)(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1.Cl
InChIInChI=1S/C19H24N2O3S.ClH/c1-2-24-17-8-10-18(11-9-17)25(22,23)21-13-16(12-20)19(14-21)15-6-4-3-5-7-15;/h3-11,16,19H,2,12-14,20H2,1H3;1H/t16-,19+;/m1./s1
InChIKeyMBPOVLJNEWUCSW-VWJDFLIZSA-N
XLogP2.87
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.94
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-1-(4-ethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120767116
[(3R,4R)-4-phenyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765631
[(3R,4R)-1-(4-ethylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765835
[(3R,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120765992
[(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
(3S,4R)-4-phenyl-1-(4-propoxyphenyl)sulfonylpyrrolidin-3-amine
CID 120766829
[(3R,4R)-1-(3,5-difluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766179
(3S,4R)-1-[4-(2-methoxyethoxy)phenyl]sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766928
[(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

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride (CID 120766267) is [(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride is CCOc1ccc(S(=O)(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1.Cl.
What is the InChIKey of [(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is MBPOVLJNEWUCSW-VWJDFLIZSA-N. The full InChI is InChI=1S/C19H24N2O3S.ClH/c1-2-24-17-8-10-18(11-9-17)25(22,23)21-13-16(12-20)19(14-21)15-6-4-3-5-7-15;/h3-11,16,19H,2,12-14,20H2,1H3;1H/t16-,19+;/m1./s1.
What are the key properties of [(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 396.94 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 120766267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).