(3S,4R)-1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine

C17H20N2O3S — CID 90406705

IUPAC(3S,4R)-1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)cc1
InChIInChI=1S/C17H20N2O3S/c1-22-14-7-9-15(10-8-14)23(20,21)19-11-16(17(18)12-19)13-5-3-2-4-6-13/h2-10,16-17H,11-12,18H2,1H3/t16-,17+/m0/s1
InChIKeyITBWDHPEBDICFD-DLBZAZTESA-N
MW332.43 g/mol
LogP1.81
Rot. Bonds4

About (3S,4R)-1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine

(3S,4R)-1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine (PubChem CID 90406705) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is (3S,4R)-1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine
PubChem CID90406705
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name(3S,4R)-1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)cc1
InChIInChI=1S/C17H20N2O3S/c1-22-14-7-9-15(10-8-14)23(20,21)19-11-16(17(18)12-19)13-5-3-2-4-6-13/h2-10,16-17H,11-12,18H2,1H3/t16-,17+/m0/s1
InChIKeyITBWDHPEBDICFD-DLBZAZTESA-N
XLogP1.81
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine?
The IUPAC name of (3S,4R)-1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine (CID 90406705) is (3S,4R)-1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine is COc1ccc(S(=O)(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)cc1.
What is the InChIKey of (3S,4R)-1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine?
The InChIKey is ITBWDHPEBDICFD-DLBZAZTESA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-22-14-7-9-15(10-8-14)23(20,21)19-11-16(17(18)12-19)13-5-3-2-4-6-13/h2-10,16-17H,11-12,18H2,1H3/t16-,17+/m0/s1.
What are the key properties of (3S,4R)-1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine?
(3S,4R)-1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine has a molecular weight of 332.43 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine is sourced from PubChem (CID 90406705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).