(3S,4R)-1-(3-fluoro-4-methylphenyl)sulfonyl-N,N-dimethyl-4-propylpyrrolidin-3-amine

C16H25FN2O2S — CID 70762756

IUPAC(3S,4R)-1-(3-fluoro-4-methylphenyl)sulfonyl-N,N-dimethyl-4-propylpyrrolidin-3-amine
SMILESCCC[C@@H]1CN(S(=O)(=O)c2ccc(C)c(F)c2)C[C@H]1N(C)C
InChIInChI=1S/C16H25FN2O2S/c1-5-6-13-10-19(11-16(13)18(3)4)22(20,21)14-8-7-12(2)15(17)9-14/h7-9,13,16H,5-6,10-11H2,1-4H3/t13-,16-/m1/s1
InChIKeyOYQHJOSIWATBFJ-CZUORRHYSA-N
MW328.45 g/mol
LogP2.48
Rot. Bonds5

About (3S,4R)-1-(3-fluoro-4-methylphenyl)sulfonyl-N,N-dimethyl-4-propylpyrrolidin-3-amine

(3S,4R)-1-(3-fluoro-4-methylphenyl)sulfonyl-N,N-dimethyl-4-propylpyrrolidin-3-amine (PubChem CID 70762756) has the molecular formula C16H25FN2O2S and a molecular weight of 328.45 g/mol. Its IUPAC name is (3S,4R)-1-(3-fluoro-4-methylphenyl)sulfonyl-N,N-dimethyl-4-propylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-1-(3-fluoro-4-methylphenyl)sulfonyl-N,N-dimethyl-4-propylpyrrolidin-3-amine
PubChem CID70762756
Molecular FormulaC16H25FN2O2S
Molecular Weight328.45 g/mol
Exact Mass328.16
IUPAC Name(3S,4R)-1-(3-fluoro-4-methylphenyl)sulfonyl-N,N-dimethyl-4-propylpyrrolidin-3-amine
SMILESCCC[C@@H]1CN(S(=O)(=O)c2ccc(C)c(F)c2)C[C@H]1N(C)C
InChIInChI=1S/C16H25FN2O2S/c1-5-6-13-10-19(11-16(13)18(3)4)22(20,21)14-8-7-12(2)15(17)9-14/h7-9,13,16H,5-6,10-11H2,1-4H3/t13-,16-/m1/s1
InChIKeyOYQHJOSIWATBFJ-CZUORRHYSA-N
XLogP2.48
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(3-fluoro-4-methylphenyl)sulfonyl-N,N-dimethyl-4-propylpyrrolidin-3-amine?
The IUPAC name of (3S,4R)-1-(3-fluoro-4-methylphenyl)sulfonyl-N,N-dimethyl-4-propylpyrrolidin-3-amine (CID 70762756) is (3S,4R)-1-(3-fluoro-4-methylphenyl)sulfonyl-N,N-dimethyl-4-propylpyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-1-(3-fluoro-4-methylphenyl)sulfonyl-N,N-dimethyl-4-propylpyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-1-(3-fluoro-4-methylphenyl)sulfonyl-N,N-dimethyl-4-propylpyrrolidin-3-amine is CCC[C@@H]1CN(S(=O)(=O)c2ccc(C)c(F)c2)C[C@H]1N(C)C.
What is the InChIKey of (3S,4R)-1-(3-fluoro-4-methylphenyl)sulfonyl-N,N-dimethyl-4-propylpyrrolidin-3-amine?
The InChIKey is OYQHJOSIWATBFJ-CZUORRHYSA-N. The full InChI is InChI=1S/C16H25FN2O2S/c1-5-6-13-10-19(11-16(13)18(3)4)22(20,21)14-8-7-12(2)15(17)9-14/h7-9,13,16H,5-6,10-11H2,1-4H3/t13-,16-/m1/s1.
What are the key properties of (3S,4R)-1-(3-fluoro-4-methylphenyl)sulfonyl-N,N-dimethyl-4-propylpyrrolidin-3-amine?
(3S,4R)-1-(3-fluoro-4-methylphenyl)sulfonyl-N,N-dimethyl-4-propylpyrrolidin-3-amine has a molecular weight of 328.45 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(3-fluoro-4-methylphenyl)sulfonyl-N,N-dimethyl-4-propylpyrrolidin-3-amine is sourced from PubChem (CID 70762756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).