(3S,4R)-1-[(6-methyl-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-amine;hydrochloride

C16H20ClN3O2S — CID 120766996

IUPAC(3S,4R)-1-[(6-methyl-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-amine;hydrochloride
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)cn1.Cl
InChIInChI=1S/C16H19N3O2S.ClH/c1-12-7-8-14(9-18-12)22(20,21)19-10-15(16(17)11-19)13-5-3-2-4-6-13;/h2-9,15-16H,10-11,17H2,1H3;1H/t15-,16+;/m0./s1
InChIKeyCXXIPRGRWIOJKG-IDVLALEDSA-N
MW353.88 g/mol
LogP1.93
Rot. Bonds3

About (3S,4R)-1-[(6-methyl-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-amine;hydrochloride

(3S,4R)-1-[(6-methyl-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-amine;hydrochloride (PubChem CID 120766996) has the molecular formula C16H20ClN3O2S and a molecular weight of 353.88 g/mol. Its IUPAC name is (3S,4R)-1-[(6-methyl-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3S,4R)-1-[(6-methyl-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-amine;hydrochloride
PubChem CID120766996
Molecular FormulaC16H20ClN3O2S
Molecular Weight353.88 g/mol
Exact Mass353.10
IUPAC Name(3S,4R)-1-[(6-methyl-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-amine;hydrochloride
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)cn1.Cl
InChIInChI=1S/C16H19N3O2S.ClH/c1-12-7-8-14(9-18-12)22(20,21)19-10-15(16(17)11-19)13-5-3-2-4-6-13;/h2-9,15-16H,10-11,17H2,1H3;1H/t15-,16+;/m0./s1
InChIKeyCXXIPRGRWIOJKG-IDVLALEDSA-N
XLogP1.93
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.88
LogP ≤ 51.93
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
(3S,4R)-1-(4-methoxy-3-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766926
(3S,4R)-1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 90406705
(3S,4R)-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-4-phenylpyrrolidin-3-amine
CID 120767173
(3S,4R)-1-[(5-chloro-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766635
(3S,4R)-1-(3,4-dimethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120767196
(3S,4R)-1-[4-(2-methoxyethoxy)phenyl]sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766928
(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)-4-phenyl-1-(4-propoxyphenyl)sulfonylpyrrolidin-3-amine
CID 120766829
(3S,4R)-1-(5-methylfuran-2-yl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766530
(3S,4R)-1-(3-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766465

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(6-methyl-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
The IUPAC name of (3S,4R)-1-[(6-methyl-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-amine;hydrochloride (CID 120766996) is (3S,4R)-1-[(6-methyl-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for (3S,4R)-1-[(6-methyl-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
The canonical SMILES for (3S,4R)-1-[(6-methyl-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-amine;hydrochloride is Cc1ccc(S(=O)(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)cn1.Cl.
What is the InChIKey of (3S,4R)-1-[(6-methyl-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
The InChIKey is CXXIPRGRWIOJKG-IDVLALEDSA-N. The full InChI is InChI=1S/C16H19N3O2S.ClH/c1-12-7-8-14(9-18-12)22(20,21)19-10-15(16(17)11-19)13-5-3-2-4-6-13;/h2-9,15-16H,10-11,17H2,1H3;1H/t15-,16+;/m0./s1.
What are the key properties of (3S,4R)-1-[(6-methyl-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
(3S,4R)-1-[(6-methyl-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-amine;hydrochloride has a molecular weight of 353.88 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(6-methyl-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 120766996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).