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

C15H20ClN3O2S2 — CID 120766321

IUPAC[(3R,4R)-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCc1ncc(S(=O)(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)s1.Cl
InChIInChI=1S/C15H19N3O2S2.ClH/c1-11-17-8-15(21-11)22(19,20)18-9-13(7-16)14(10-18)12-5-3-2-4-6-12;/h2-6,8,13-14H,7,9-10,16H2,1H3;1H/t13-,14+;/m1./s1
InChIKeyXKJBLECVSSVYJQ-DFQHDRSWSA-N
MW373.93 g/mol
LogP2.24
Rot. Bonds4

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

[(3R,4R)-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 120766321) has the molecular formula C15H20ClN3O2S2 and a molecular weight of 373.93 g/mol. Its IUPAC name is [(3R,4R)-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[(3R,4R)-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID120766321
Molecular FormulaC15H20ClN3O2S2
Molecular Weight373.93 g/mol
Exact Mass373.07
IUPAC Name[(3R,4R)-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCc1ncc(S(=O)(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)s1.Cl
InChIInChI=1S/C15H19N3O2S2.ClH/c1-11-17-8-15(21-11)22(19,20)18-9-13(7-16)14(10-18)12-5-3-2-4-6-12;/h2-6,8,13-14H,7,9-10,16H2,1H3;1H/t13-,14+;/m1./s1
InChIKeyXKJBLECVSSVYJQ-DFQHDRSWSA-N
XLogP2.24
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.93
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-4-phenylpyrrolidin-3-amine
CID 120767173
[(3R,4R)-1-(5-ethylthiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766027
[(3R,4R)-1-(1-methylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765647
[(3R,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120765992
[(3R,4R)-1-(3-methyltriazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120876823
[(3R,4R)-1-(2-fluoro-3-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765783
[(3R,4R)-1-(5-nitrothiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120766034
[(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
[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766267
[(3R,4R)-1-(3,5-difluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766179
[(3R,4R)-1-(4-methylsulfanylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765739

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [(3R,4R)-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride (CID 120766321) is [(3R,4R)-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [(3R,4R)-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [(3R,4R)-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride is Cc1ncc(S(=O)(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)s1.Cl.
What is the InChIKey of [(3R,4R)-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is XKJBLECVSSVYJQ-DFQHDRSWSA-N. The full InChI is InChI=1S/C15H19N3O2S2.ClH/c1-11-17-8-15(21-11)22(19,20)18-9-13(7-16)14(10-18)12-5-3-2-4-6-12;/h2-6,8,13-14H,7,9-10,16H2,1H3;1H/t13-,14+;/m1./s1.
What are the key properties of [(3R,4R)-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
[(3R,4R)-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 373.93 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 120766321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).