(3S,4R)-1-benzyl-N,N-dimethyl-4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolidin-3-amine

C24H34N4O2S — CID 123132222

IUPAC(3S,4R)-1-benzyl-N,N-dimethyl-4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolidin-3-amine
SMILESCN(C)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C24H34N4O2S/c1-25(2)24-19-26(17-20-7-5-4-6-8-20)18-23(24)21-9-11-22(12-10-21)27-13-15-28(16-14-27)31(3,29)30/h4-12,23-24H,13-19H2,1-3H3/t23-,24+/m0/s1
InChIKeyVEABDKBNQNHHCB-BJKOFHAPSA-N
MW442.63 g/mol
LogP2.30
Rot. Bonds6

About (3S,4R)-1-benzyl-N,N-dimethyl-4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolidin-3-amine

(3S,4R)-1-benzyl-N,N-dimethyl-4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolidin-3-amine (PubChem CID 123132222) has the molecular formula C24H34N4O2S and a molecular weight of 442.63 g/mol. Its IUPAC name is (3S,4R)-1-benzyl-N,N-dimethyl-4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-1-benzyl-N,N-dimethyl-4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolidin-3-amine
PubChem CID123132222
Molecular FormulaC24H34N4O2S
Molecular Weight442.63 g/mol
Exact Mass442.24
IUPAC Name(3S,4R)-1-benzyl-N,N-dimethyl-4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolidin-3-amine
SMILESCN(C)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C24H34N4O2S/c1-25(2)24-19-26(17-20-7-5-4-6-8-20)18-23(24)21-9-11-22(12-10-21)27-13-15-28(16-14-27)31(3,29)30/h4-12,23-24H,13-19H2,1-3H3/t23-,24+/m0/s1
InChIKeyVEABDKBNQNHHCB-BJKOFHAPSA-N
XLogP2.30
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-benzyl-N,N-dimethyl-4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolidin-3-amine?
The IUPAC name of (3S,4R)-1-benzyl-N,N-dimethyl-4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolidin-3-amine (CID 123132222) is (3S,4R)-1-benzyl-N,N-dimethyl-4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-1-benzyl-N,N-dimethyl-4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-1-benzyl-N,N-dimethyl-4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolidin-3-amine is CN(C)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1.
What is the InChIKey of (3S,4R)-1-benzyl-N,N-dimethyl-4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolidin-3-amine?
The InChIKey is VEABDKBNQNHHCB-BJKOFHAPSA-N. The full InChI is InChI=1S/C24H34N4O2S/c1-25(2)24-19-26(17-20-7-5-4-6-8-20)18-23(24)21-9-11-22(12-10-21)27-13-15-28(16-14-27)31(3,29)30/h4-12,23-24H,13-19H2,1-3H3/t23-,24+/m0/s1.
What are the key properties of (3S,4R)-1-benzyl-N,N-dimethyl-4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolidin-3-amine?
(3S,4R)-1-benzyl-N,N-dimethyl-4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolidin-3-amine has a molecular weight of 442.63 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-benzyl-N,N-dimethyl-4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolidin-3-amine is sourced from PubChem (CID 123132222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).