(3S,4R)-1-(3,4-dimethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride

C18H23ClN2O4S — CID 120767196

IUPAC(3S,4R)-1-(3,4-dimethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)cc1OC.Cl
InChIInChI=1S/C18H22N2O4S.ClH/c1-23-17-9-8-14(10-18(17)24-2)25(21,22)20-11-15(16(19)12-20)13-6-4-3-5-7-13;/h3-10,15-16H,11-12,19H2,1-2H3;1H/t15-,16+;/m0./s1
InChIKeyFTHNSUFOIQJRES-IDVLALEDSA-N
MW398.91 g/mol
LogP2.24
Rot. Bonds5

About (3S,4R)-1-(3,4-dimethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride

(3S,4R)-1-(3,4-dimethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride (PubChem CID 120767196) has the molecular formula C18H23ClN2O4S and a molecular weight of 398.91 g/mol. Its IUPAC name is (3S,4R)-1-(3,4-dimethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3S,4R)-1-(3,4-dimethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
PubChem CID120767196
Molecular FormulaC18H23ClN2O4S
Molecular Weight398.91 g/mol
Exact Mass398.11
IUPAC Name(3S,4R)-1-(3,4-dimethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)cc1OC.Cl
InChIInChI=1S/C18H22N2O4S.ClH/c1-23-17-9-8-14(10-18(17)24-2)25(21,22)20-11-15(16(19)12-20)13-6-4-3-5-7-13;/h3-10,15-16H,11-12,19H2,1-2H3;1H/t15-,16+;/m0./s1
InChIKeyFTHNSUFOIQJRES-IDVLALEDSA-N
XLogP2.24
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.91
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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-(3-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766465
(3S,4R)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766954
(3S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766609
(3S,4R)-1-(4-ethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120767116
methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylbenzoate
CID 120766596
(3S,4R)-1-[4-(2-methoxyethoxy)phenyl]sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766928
(3S,4R)-1-(3,5-difluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 120767014
(3S,4R)-4-phenyl-1-(3-propan-2-ylphenyl)sulfonylpyrrolidin-3-amine
CID 120766881
(3S,4R)-1-[(6-methyl-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766996
(3S,4R)-1-[4-(2-methoxyethoxy)phenyl]sulfonyl-4-phenylpyrrolidin-3-amine
CID 120766929

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(3,4-dimethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride?
The IUPAC name of (3S,4R)-1-(3,4-dimethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride (CID 120767196) is (3S,4R)-1-(3,4-dimethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for (3S,4R)-1-(3,4-dimethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride?
The canonical SMILES for (3S,4R)-1-(3,4-dimethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride is COc1ccc(S(=O)(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)cc1OC.Cl.
What is the InChIKey of (3S,4R)-1-(3,4-dimethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride?
The InChIKey is FTHNSUFOIQJRES-IDVLALEDSA-N. The full InChI is InChI=1S/C18H22N2O4S.ClH/c1-23-17-9-8-14(10-18(17)24-2)25(21,22)20-11-15(16(19)12-20)13-6-4-3-5-7-13;/h3-10,15-16H,11-12,19H2,1-2H3;1H/t15-,16+;/m0./s1.
What are the key properties of (3S,4R)-1-(3,4-dimethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride?
(3S,4R)-1-(3,4-dimethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride has a molecular weight of 398.91 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(3,4-dimethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 120767196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).