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

C13H22N2O2S2 — CID 72858030

IUPAC(3R,4S)-1-(5-ethylthiophen-2-yl)sulfonyl-4-propylpyrrolidin-3-amine
SMILESCCC[C@H]1CN(S(=O)(=O)c2ccc(CC)s2)C[C@@H]1N
InChIInChI=1S/C13H22N2O2S2/c1-3-5-10-8-15(9-12(10)14)19(16,17)13-7-6-11(4-2)18-13/h6-7,10,12H,3-5,8-9,14H2,1-2H3/t10-,12-/m0/s1
InChIKeyUMYASLNUDSDRHK-JQWIXIFHSA-N
MW302.47 g/mol
LogP2.06
Rot. Bonds5

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

(3R,4S)-1-(5-ethylthiophen-2-yl)sulfonyl-4-propylpyrrolidin-3-amine (PubChem CID 72858030) has the molecular formula C13H22N2O2S2 and a molecular weight of 302.47 g/mol. Its IUPAC name is (3R,4S)-1-(5-ethylthiophen-2-yl)sulfonyl-4-propylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-1-(5-ethylthiophen-2-yl)sulfonyl-4-propylpyrrolidin-3-amine
PubChem CID72858030
Molecular FormulaC13H22N2O2S2
Molecular Weight302.47 g/mol
Exact Mass302.11
IUPAC Name(3R,4S)-1-(5-ethylthiophen-2-yl)sulfonyl-4-propylpyrrolidin-3-amine
SMILESCCC[C@H]1CN(S(=O)(=O)c2ccc(CC)s2)C[C@@H]1N
InChIInChI=1S/C13H22N2O2S2/c1-3-5-10-8-15(9-12(10)14)19(16,17)13-7-6-11(4-2)18-13/h6-7,10,12H,3-5,8-9,14H2,1-2H3/t10-,12-/m0/s1
InChIKeyUMYASLNUDSDRHK-JQWIXIFHSA-N
XLogP2.06
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.47
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(5-ethylthiophen-2-yl)sulfonyl-4-propylpyrrolidin-3-amine?
The IUPAC name of (3R,4S)-1-(5-ethylthiophen-2-yl)sulfonyl-4-propylpyrrolidin-3-amine (CID 72858030) is (3R,4S)-1-(5-ethylthiophen-2-yl)sulfonyl-4-propylpyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-1-(5-ethylthiophen-2-yl)sulfonyl-4-propylpyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-1-(5-ethylthiophen-2-yl)sulfonyl-4-propylpyrrolidin-3-amine is CCC[C@H]1CN(S(=O)(=O)c2ccc(CC)s2)C[C@@H]1N.
What is the InChIKey of (3R,4S)-1-(5-ethylthiophen-2-yl)sulfonyl-4-propylpyrrolidin-3-amine?
The InChIKey is UMYASLNUDSDRHK-JQWIXIFHSA-N. The full InChI is InChI=1S/C13H22N2O2S2/c1-3-5-10-8-15(9-12(10)14)19(16,17)13-7-6-11(4-2)18-13/h6-7,10,12H,3-5,8-9,14H2,1-2H3/t10-,12-/m0/s1.
What are the key properties of (3R,4S)-1-(5-ethylthiophen-2-yl)sulfonyl-4-propylpyrrolidin-3-amine?
(3R,4S)-1-(5-ethylthiophen-2-yl)sulfonyl-4-propylpyrrolidin-3-amine has a molecular weight of 302.47 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(5-ethylthiophen-2-yl)sulfonyl-4-propylpyrrolidin-3-amine is sourced from PubChem (CID 72858030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).