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

C14H20ClN5O2S — CID 120876823

IUPAC[(3R,4R)-1-(3-methyltriazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCl.Cn1nncc1S(=O)(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1
InChIInChI=1S/C14H19N5O2S.ClH/c1-18-14(8-16-17-18)22(20,21)19-9-12(7-15)13(10-19)11-5-3-2-4-6-11;/h2-6,8,12-13H,7,9-10,15H2,1H3;1H/t12-,13+;/m1./s1
InChIKeyWEPTXJZUNZSWIG-KZCZEQIWSA-N
MW357.87 g/mol
LogP0.60
Rot. Bonds4

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

[(3R,4R)-1-(3-methyltriazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 120876823) has the molecular formula C14H20ClN5O2S and a molecular weight of 357.87 g/mol. Its IUPAC name is [(3R,4R)-1-(3-methyltriazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[(3R,4R)-1-(3-methyltriazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID120876823
Molecular FormulaC14H20ClN5O2S
Molecular Weight357.87 g/mol
Exact Mass357.10
IUPAC Name[(3R,4R)-1-(3-methyltriazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCl.Cn1nncc1S(=O)(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1
InChIInChI=1S/C14H19N5O2S.ClH/c1-18-14(8-16-17-18)22(20,21)19-9-12(7-15)13(10-19)11-5-3-2-4-6-11;/h2-6,8,12-13H,7,9-10,15H2,1H3;1H/t12-,13+;/m1./s1
InChIKeyWEPTXJZUNZSWIG-KZCZEQIWSA-N
XLogP0.60
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.87
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4R)-1-(3-methyltriazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 120876860
[(3R,4R)-1-(1-methylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765647
[(3R,4R)-1-(3,5-difluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766179
[(3R,4R)-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766321
[(3R,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120765992
[(3R,4R)-1-(1-ethylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766131
[(3R,4R)-1-(4-ethylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765835
5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione
CID 120765702
[(3R,4R)-1-(2-fluoro-3-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765783
[(3R,4R)-1-(4-methylsulfanylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765739
[(3R,4R)-1-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120766286
1-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonylphenyl]ethanone;hydrochloride
CID 120765905

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-(3-methyltriazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [(3R,4R)-1-(3-methyltriazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride (CID 120876823) is [(3R,4R)-1-(3-methyltriazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [(3R,4R)-1-(3-methyltriazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [(3R,4R)-1-(3-methyltriazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride is Cl.Cn1nncc1S(=O)(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1.
What is the InChIKey of [(3R,4R)-1-(3-methyltriazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is WEPTXJZUNZSWIG-KZCZEQIWSA-N. The full InChI is InChI=1S/C14H19N5O2S.ClH/c1-18-14(8-16-17-18)22(20,21)19-9-12(7-15)13(10-19)11-5-3-2-4-6-11;/h2-6,8,12-13H,7,9-10,15H2,1H3;1H/t12-,13+;/m1./s1.
What are the key properties of [(3R,4R)-1-(3-methyltriazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
[(3R,4R)-1-(3-methyltriazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 357.87 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-(3-methyltriazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 120876823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).