(3S,4R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfonyl]-4-phenylpyrrolidin-3-amine

C15H19N3O2S2 — CID 120766436

IUPAC(3S,4R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfonyl]-4-phenylpyrrolidin-3-amine
SMILESCc1nc(S(=O)(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)sc1C
InChIInChI=1S/C15H19N3O2S2/c1-10-11(2)21-15(17-10)22(19,20)18-8-13(14(16)9-18)12-6-4-3-5-7-12/h3-7,13-14H,8-9,16H2,1-2H3/t13-,14+/m0/s1
InChIKeyMWJSORKOCUPITG-UONOGXRCSA-N
MW337.47 g/mol
LogP1.88
Rot. Bonds3

About (3S,4R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfonyl]-4-phenylpyrrolidin-3-amine

(3S,4R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfonyl]-4-phenylpyrrolidin-3-amine (PubChem CID 120766436) has the molecular formula C15H19N3O2S2 and a molecular weight of 337.47 g/mol. Its IUPAC name is (3S,4R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfonyl]-4-phenylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfonyl]-4-phenylpyrrolidin-3-amine
PubChem CID120766436
Molecular FormulaC15H19N3O2S2
Molecular Weight337.47 g/mol
Exact Mass337.09
IUPAC Name(3S,4R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfonyl]-4-phenylpyrrolidin-3-amine
SMILESCc1nc(S(=O)(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)sc1C
InChIInChI=1S/C15H19N3O2S2/c1-10-11(2)21-15(17-10)22(19,20)18-8-13(14(16)9-18)12-6-4-3-5-7-12/h3-7,13-14H,8-9,16H2,1-2H3/t13-,14+/m0/s1
InChIKeyMWJSORKOCUPITG-UONOGXRCSA-N
XLogP1.88
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 51.88
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
(3S,4R)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120767198
(3S,4R)-1-(3-methylthiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 120767063
(3S,4R)-1-(5-methylfuran-2-yl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766530
(3S,4R)-1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 90406705
(3S,4R)-1-[(6-methyl-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766996
(3S,4R)-1-(2-methylpyrazol-3-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 120766460
(3S,4R)-1-(5-tert-butylthiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766657
(3S,4R)-4-phenyl-1-thiophen-2-ylsulfonylpyrrolidin-3-amine;hydrochloride
CID 120766691
(3S,4R)-1-(3-methyltriazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 120876860
(3S,4R)-1-(3,5-difluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 120767014
(3S,4R)-1-cyclopropylsulfonyl-4-phenylpyrrolidin-3-amine
CID 114263407

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfonyl]-4-phenylpyrrolidin-3-amine?
The IUPAC name of (3S,4R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfonyl]-4-phenylpyrrolidin-3-amine (CID 120766436) is (3S,4R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfonyl]-4-phenylpyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfonyl]-4-phenylpyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfonyl]-4-phenylpyrrolidin-3-amine is Cc1nc(S(=O)(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)sc1C.
What is the InChIKey of (3S,4R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfonyl]-4-phenylpyrrolidin-3-amine?
The InChIKey is MWJSORKOCUPITG-UONOGXRCSA-N. The full InChI is InChI=1S/C15H19N3O2S2/c1-10-11(2)21-15(17-10)22(19,20)18-8-13(14(16)9-18)12-6-4-3-5-7-12/h3-7,13-14H,8-9,16H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of (3S,4R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfonyl]-4-phenylpyrrolidin-3-amine?
(3S,4R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfonyl]-4-phenylpyrrolidin-3-amine has a molecular weight of 337.47 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfonyl]-4-phenylpyrrolidin-3-amine is sourced from PubChem (CID 120766436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).