[(3R,4R)-1-(5-ethylthiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride

C17H23ClN2O2S2 — CID 120766027

IUPAC[(3R,4R)-1-(5-ethylthiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCCc1ccc(S(=O)(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)s1.Cl
InChIInChI=1S/C17H22N2O2S2.ClH/c1-2-15-8-9-17(22-15)23(20,21)19-11-14(10-18)16(12-19)13-6-4-3-5-7-13;/h3-9,14,16H,2,10-12,18H2,1H3;1H/t14-,16+;/m1./s1
InChIKeyGBYAKQUIAISFKP-XMZRARIVSA-N
MW386.97 g/mol
LogP3.10
Rot. Bonds5

About [(3R,4R)-1-(5-ethylthiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride

[(3R,4R)-1-(5-ethylthiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 120766027) has the molecular formula C17H23ClN2O2S2 and a molecular weight of 386.97 g/mol. Its IUPAC name is [(3R,4R)-1-(5-ethylthiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[(3R,4R)-1-(5-ethylthiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID120766027
Molecular FormulaC17H23ClN2O2S2
Molecular Weight386.97 g/mol
Exact Mass386.09
IUPAC Name[(3R,4R)-1-(5-ethylthiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCCc1ccc(S(=O)(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)s1.Cl
InChIInChI=1S/C17H22N2O2S2.ClH/c1-2-15-8-9-17(22-15)23(20,21)19-11-14(10-18)16(12-19)13-6-4-3-5-7-13;/h3-9,14,16H,2,10-12,18H2,1H3;1H/t14-,16+;/m1./s1
InChIKeyGBYAKQUIAISFKP-XMZRARIVSA-N
XLogP3.10
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.97
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,4R)-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766321
[(3R,4R)-1-(5-nitrothiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120766034
[(3R,4R)-1-(4-ethylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765835
[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766267
[(3R,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120765992
5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione
CID 120765702
[(3R,4R)-1-(3,5-difluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766179
[(3R,4R)-1-(2-fluoro-3-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765783
(3S,4R)-1-(5-tert-butylthiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766657
[(3R,4R)-1-(4-methylsulfanylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765739
[(3R,4R)-4-phenyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765631
[(3R,4R)-1-(1-methylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765647

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-(5-ethylthiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [(3R,4R)-1-(5-ethylthiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride (CID 120766027) is [(3R,4R)-1-(5-ethylthiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [(3R,4R)-1-(5-ethylthiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [(3R,4R)-1-(5-ethylthiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride is CCc1ccc(S(=O)(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)s1.Cl.
What is the InChIKey of [(3R,4R)-1-(5-ethylthiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is GBYAKQUIAISFKP-XMZRARIVSA-N. The full InChI is InChI=1S/C17H22N2O2S2.ClH/c1-2-15-8-9-17(22-15)23(20,21)19-11-14(10-18)16(12-19)13-6-4-3-5-7-13;/h3-9,14,16H,2,10-12,18H2,1H3;1H/t14-,16+;/m1./s1.
What are the key properties of [(3R,4R)-1-(5-ethylthiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
[(3R,4R)-1-(5-ethylthiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 386.97 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-(5-ethylthiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 120766027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).