(3R,4S)-1-(2,5-dimethylphenyl)sulfonyl-4-propylpyrrolidin-3-amine

C15H24N2O2S — CID 72845583

IUPAC(3R,4S)-1-(2,5-dimethylphenyl)sulfonyl-4-propylpyrrolidin-3-amine
SMILESCCC[C@H]1CN(S(=O)(=O)c2cc(C)ccc2C)C[C@@H]1N
InChIInChI=1S/C15H24N2O2S/c1-4-5-13-9-17(10-14(13)16)20(18,19)15-8-11(2)6-7-12(15)3/h6-8,13-14H,4-5,9-10,16H2,1-3H3/t13-,14-/m0/s1
InChIKeyLUIAKUXERYMLFQ-KBPBESRZSA-N
MW296.44 g/mol
LogP2.05
Rot. Bonds4

About (3R,4S)-1-(2,5-dimethylphenyl)sulfonyl-4-propylpyrrolidin-3-amine

(3R,4S)-1-(2,5-dimethylphenyl)sulfonyl-4-propylpyrrolidin-3-amine (PubChem CID 72845583) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is (3R,4S)-1-(2,5-dimethylphenyl)sulfonyl-4-propylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-1-(2,5-dimethylphenyl)sulfonyl-4-propylpyrrolidin-3-amine
PubChem CID72845583
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC Name(3R,4S)-1-(2,5-dimethylphenyl)sulfonyl-4-propylpyrrolidin-3-amine
SMILESCCC[C@H]1CN(S(=O)(=O)c2cc(C)ccc2C)C[C@@H]1N
InChIInChI=1S/C15H24N2O2S/c1-4-5-13-9-17(10-14(13)16)20(18,19)15-8-11(2)6-7-12(15)3/h6-8,13-14H,4-5,9-10,16H2,1-3H3/t13-,14-/m0/s1
InChIKeyLUIAKUXERYMLFQ-KBPBESRZSA-N
XLogP2.05
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidine-3,4-diol
CID 71683265
(3R,4S)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-4-propylpyrrolidin-3-amine
CID 72850934
(2S,6S)-4-(2,5-dimethylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 7510214
(2R,6S)-4-(2,5-dimethylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 7510211
1-(2,4-dimethylphenyl)sulfonyl-3-ethylpiperidin-4-amine
CID 81458322
3-(2-bromoethyl)-1-(2,5-dimethylphenyl)sulfonylpyrrolidine
CID 114801823
1-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]ethanamine
CID 63597096
1-butyl-4-(2,5-dimethylphenyl)sulfonylpiperazine
CID 52526261
(3S,4R)-1-(2,5-dimethylphenyl)sulfonyl-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine
CID 138006770
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110817309
(3S)-1-(2,5-dimethylphenyl)sulfonyl-N,N-diethylpiperidine-3-carboxamide
CID 100780184
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(2R)-pentan-2-yl]acetamide
CID 8744706

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(2,5-dimethylphenyl)sulfonyl-4-propylpyrrolidin-3-amine?
The IUPAC name of (3R,4S)-1-(2,5-dimethylphenyl)sulfonyl-4-propylpyrrolidin-3-amine (CID 72845583) is (3R,4S)-1-(2,5-dimethylphenyl)sulfonyl-4-propylpyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-1-(2,5-dimethylphenyl)sulfonyl-4-propylpyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-1-(2,5-dimethylphenyl)sulfonyl-4-propylpyrrolidin-3-amine is CCC[C@H]1CN(S(=O)(=O)c2cc(C)ccc2C)C[C@@H]1N.
What is the InChIKey of (3R,4S)-1-(2,5-dimethylphenyl)sulfonyl-4-propylpyrrolidin-3-amine?
The InChIKey is LUIAKUXERYMLFQ-KBPBESRZSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-4-5-13-9-17(10-14(13)16)20(18,19)15-8-11(2)6-7-12(15)3/h6-8,13-14H,4-5,9-10,16H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of (3R,4S)-1-(2,5-dimethylphenyl)sulfonyl-4-propylpyrrolidin-3-amine?
(3R,4S)-1-(2,5-dimethylphenyl)sulfonyl-4-propylpyrrolidin-3-amine has a molecular weight of 296.44 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(2,5-dimethylphenyl)sulfonyl-4-propylpyrrolidin-3-amine is sourced from PubChem (CID 72845583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).