(3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-(4-methylpiperidin-1-yl)sulfonylpyrrolidin-3-amine

C19H31N3O2S — CID 72885084

IUPAC(3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-(4-methylpiperidin-1-yl)sulfonylpyrrolidin-3-amine
SMILESCc1ccc([C@@H]2CN(S(=O)(=O)N3CCC(C)CC3)C[C@H]2N(C)C)cc1
InChIInChI=1S/C19H31N3O2S/c1-15-5-7-17(8-6-15)18-13-22(14-19(18)20(3)4)25(23,24)21-11-9-16(2)10-12-21/h5-8,16,18-19H,9-14H2,1-4H3/t18-,19+/m0/s1
InChIKeyZOPIZTHFRXAFJH-RBUKOAKNSA-N
MW365.54 g/mol
LogP2.30
Rot. Bonds4

About (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-(4-methylpiperidin-1-yl)sulfonylpyrrolidin-3-amine

(3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-(4-methylpiperidin-1-yl)sulfonylpyrrolidin-3-amine (PubChem CID 72885084) has the molecular formula C19H31N3O2S and a molecular weight of 365.54 g/mol. Its IUPAC name is (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-(4-methylpiperidin-1-yl)sulfonylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-(4-methylpiperidin-1-yl)sulfonylpyrrolidin-3-amine
PubChem CID72885084
Molecular FormulaC19H31N3O2S
Molecular Weight365.54 g/mol
Exact Mass365.21
IUPAC Name(3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-(4-methylpiperidin-1-yl)sulfonylpyrrolidin-3-amine
SMILESCc1ccc([C@@H]2CN(S(=O)(=O)N3CCC(C)CC3)C[C@H]2N(C)C)cc1
InChIInChI=1S/C19H31N3O2S/c1-15-5-7-17(8-6-15)18-13-22(14-19(18)20(3)4)25(23,24)21-11-9-16(2)10-12-21/h5-8,16,18-19H,9-14H2,1-4H3/t18-,19+/m0/s1
InChIKeyZOPIZTHFRXAFJH-RBUKOAKNSA-N
XLogP2.30
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.54
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-(4-methylpiperidin-1-yl)sulfonylpyrrolidin-3-amine?
The IUPAC name of (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-(4-methylpiperidin-1-yl)sulfonylpyrrolidin-3-amine (CID 72885084) is (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-(4-methylpiperidin-1-yl)sulfonylpyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-(4-methylpiperidin-1-yl)sulfonylpyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-(4-methylpiperidin-1-yl)sulfonylpyrrolidin-3-amine is Cc1ccc([C@@H]2CN(S(=O)(=O)N3CCC(C)CC3)C[C@H]2N(C)C)cc1.
What is the InChIKey of (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-(4-methylpiperidin-1-yl)sulfonylpyrrolidin-3-amine?
The InChIKey is ZOPIZTHFRXAFJH-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H31N3O2S/c1-15-5-7-17(8-6-15)18-13-22(14-19(18)20(3)4)25(23,24)21-11-9-16(2)10-12-21/h5-8,16,18-19H,9-14H2,1-4H3/t18-,19+/m0/s1.
What are the key properties of (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-(4-methylpiperidin-1-yl)sulfonylpyrrolidin-3-amine?
(3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-(4-methylpiperidin-1-yl)sulfonylpyrrolidin-3-amine has a molecular weight of 365.54 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-(4-methylpiperidin-1-yl)sulfonylpyrrolidin-3-amine is sourced from PubChem (CID 72885084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).