(3S,4R)-1-[4-(2-methoxyethoxy)phenyl]sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride

C19H25ClN2O4S — CID 120766928

IUPAC(3S,4R)-1-[4-(2-methoxyethoxy)phenyl]sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
SMILESCOCCOc1ccc(S(=O)(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)cc1.Cl
InChIInChI=1S/C19H24N2O4S.ClH/c1-24-11-12-25-16-7-9-17(10-8-16)26(22,23)21-13-18(19(20)14-21)15-5-3-2-4-6-15;/h2-10,18-19H,11-14,20H2,1H3;1H/t18-,19+;/m0./s1
InChIKeyBZICKIRIJZSIOW-GRTNUQQKSA-N
MW412.94 g/mol
LogP2.25
Rot. Bonds7

About (3S,4R)-1-[4-(2-methoxyethoxy)phenyl]sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride

(3S,4R)-1-[4-(2-methoxyethoxy)phenyl]sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride (PubChem CID 120766928) has the molecular formula C19H25ClN2O4S and a molecular weight of 412.94 g/mol. Its IUPAC name is (3S,4R)-1-[4-(2-methoxyethoxy)phenyl]sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3S,4R)-1-[4-(2-methoxyethoxy)phenyl]sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
PubChem CID120766928
Molecular FormulaC19H25ClN2O4S
Molecular Weight412.94 g/mol
Exact Mass412.12
IUPAC Name(3S,4R)-1-[4-(2-methoxyethoxy)phenyl]sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
SMILESCOCCOc1ccc(S(=O)(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)cc1.Cl
InChIInChI=1S/C19H24N2O4S.ClH/c1-24-11-12-25-16-7-9-17(10-8-16)26(22,23)21-13-18(19(20)14-21)15-5-3-2-4-6-15;/h2-10,18-19H,11-14,20H2,1H3;1H/t18-,19+;/m0./s1
InChIKeyBZICKIRIJZSIOW-GRTNUQQKSA-N
XLogP2.25
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.94
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S,4R)-1-[4-(2-methoxyethoxy)phenyl]sulfonyl-4-phenylpyrrolidin-3-amine
CID 120766929
(3S,4R)-4-phenyl-1-(4-propoxyphenyl)sulfonylpyrrolidin-3-amine
CID 120766829
(3S,4R)-1-(4-ethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120767116
(3S,4R)-1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 90406705
(3S,4R)-1-[2-(2-methoxyethoxy)phenyl]sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766564
methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylbenzoate
CID 120766596
[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766267
(3S,4R)-1-(4-methoxy-3-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766926
(3S,4R)-1-(3,4-dimethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120767196
(3S,4R)-1-[(6-methyl-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766996
(3S,4R)-1-[[4-(2-methoxyethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-amine
CID 120770232
(3S,4R)-1-(2-chloro-5-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766856

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[4-(2-methoxyethoxy)phenyl]sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride?
The IUPAC name of (3S,4R)-1-[4-(2-methoxyethoxy)phenyl]sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride (CID 120766928) is (3S,4R)-1-[4-(2-methoxyethoxy)phenyl]sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for (3S,4R)-1-[4-(2-methoxyethoxy)phenyl]sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride?
The canonical SMILES for (3S,4R)-1-[4-(2-methoxyethoxy)phenyl]sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride is COCCOc1ccc(S(=O)(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)cc1.Cl.
What is the InChIKey of (3S,4R)-1-[4-(2-methoxyethoxy)phenyl]sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride?
The InChIKey is BZICKIRIJZSIOW-GRTNUQQKSA-N. The full InChI is InChI=1S/C19H24N2O4S.ClH/c1-24-11-12-25-16-7-9-17(10-8-16)26(22,23)21-13-18(19(20)14-21)15-5-3-2-4-6-15;/h2-10,18-19H,11-14,20H2,1H3;1H/t18-,19+;/m0./s1.
What are the key properties of (3S,4R)-1-[4-(2-methoxyethoxy)phenyl]sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride?
(3S,4R)-1-[4-(2-methoxyethoxy)phenyl]sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride has a molecular weight of 412.94 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[4-(2-methoxyethoxy)phenyl]sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 120766928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).