(3S,4R)-1-(2-chloro-5-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride

C17H20Cl2N2O3S — CID 120766856

IUPAC(3S,4R)-1-(2-chloro-5-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
SMILESCOc1ccc(Cl)c(S(=O)(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)c1.Cl
InChIInChI=1S/C17H19ClN2O3S.ClH/c1-23-13-7-8-15(18)17(9-13)24(21,22)20-10-14(16(19)11-20)12-5-3-2-4-6-12;/h2-9,14,16H,10-11,19H2,1H3;1H/t14-,16+;/m0./s1
InChIKeyDJZSCZBSNIXCGH-KUARMEPBSA-N
MW403.33 g/mol
LogP2.89
Rot. Bonds4

About (3S,4R)-1-(2-chloro-5-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride

(3S,4R)-1-(2-chloro-5-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride (PubChem CID 120766856) has the molecular formula C17H20Cl2N2O3S and a molecular weight of 403.33 g/mol. Its IUPAC name is (3S,4R)-1-(2-chloro-5-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3S,4R)-1-(2-chloro-5-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
PubChem CID120766856
Molecular FormulaC17H20Cl2N2O3S
Molecular Weight403.33 g/mol
Exact Mass402.06
IUPAC Name(3S,4R)-1-(2-chloro-5-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
SMILESCOc1ccc(Cl)c(S(=O)(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)c1.Cl
InChIInChI=1S/C17H19ClN2O3S.ClH/c1-23-13-7-8-15(18)17(9-13)24(21,22)20-10-14(16(19)11-20)12-5-3-2-4-6-12;/h2-9,14,16H,10-11,19H2,1H3;1H/t14-,16+;/m0./s1
InChIKeyDJZSCZBSNIXCGH-KUARMEPBSA-N
XLogP2.89
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.33
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 90406705
(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-(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-[2-(2-methoxyethoxy)phenyl]sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766564
methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-3-methoxybenzoate
CID 120766889
(3S,4R)-1-(5-methylfuran-2-yl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766530
(3S,4R)-1-(4-bromo-2-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766932
(3S,4R)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120767198
(3S,4R)-1-[2-(methoxymethyl)phenyl]sulfonyl-4-phenylpyrrolidin-3-amine
CID 120766979
(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-(2-chloro-5-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride?
The IUPAC name of (3S,4R)-1-(2-chloro-5-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride (CID 120766856) is (3S,4R)-1-(2-chloro-5-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for (3S,4R)-1-(2-chloro-5-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride?
The canonical SMILES for (3S,4R)-1-(2-chloro-5-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride is COc1ccc(Cl)c(S(=O)(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)c1.Cl.
What is the InChIKey of (3S,4R)-1-(2-chloro-5-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride?
The InChIKey is DJZSCZBSNIXCGH-KUARMEPBSA-N. The full InChI is InChI=1S/C17H19ClN2O3S.ClH/c1-23-13-7-8-15(18)17(9-13)24(21,22)20-10-14(16(19)11-20)12-5-3-2-4-6-12;/h2-9,14,16H,10-11,19H2,1H3;1H/t14-,16+;/m0./s1.
What are the key properties of (3S,4R)-1-(2-chloro-5-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride?
(3S,4R)-1-(2-chloro-5-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride has a molecular weight of 403.33 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(2-chloro-5-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 120766856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).