(3R,4S)-4-cyclopropyl-1-(2,5-dimethylthiophen-3-yl)sulfonylpyrrolidin-3-amine

C13H20N2O2S2 — CID 72866080

IUPAC(3R,4S)-4-cyclopropyl-1-(2,5-dimethylthiophen-3-yl)sulfonylpyrrolidin-3-amine
SMILESCc1cc(S(=O)(=O)N2C[C@H](C3CC3)[C@@H](N)C2)c(C)s1
InChIInChI=1S/C13H20N2O2S2/c1-8-5-13(9(2)18-8)19(16,17)15-6-11(10-3-4-10)12(14)7-15/h5,10-12H,3-4,6-7,14H2,1-2H3/t11-,12+/m1/s1
InChIKeyOVYMKCWCFPTCFF-NEPJUHHUSA-N
MW300.45 g/mol
LogP1.72
Rot. Bonds3

About (3R,4S)-4-cyclopropyl-1-(2,5-dimethylthiophen-3-yl)sulfonylpyrrolidin-3-amine

(3R,4S)-4-cyclopropyl-1-(2,5-dimethylthiophen-3-yl)sulfonylpyrrolidin-3-amine (PubChem CID 72866080) has the molecular formula C13H20N2O2S2 and a molecular weight of 300.45 g/mol. Its IUPAC name is (3R,4S)-4-cyclopropyl-1-(2,5-dimethylthiophen-3-yl)sulfonylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-4-cyclopropyl-1-(2,5-dimethylthiophen-3-yl)sulfonylpyrrolidin-3-amine
PubChem CID72866080
Molecular FormulaC13H20N2O2S2
Molecular Weight300.45 g/mol
Exact Mass300.10
IUPAC Name(3R,4S)-4-cyclopropyl-1-(2,5-dimethylthiophen-3-yl)sulfonylpyrrolidin-3-amine
SMILESCc1cc(S(=O)(=O)N2C[C@H](C3CC3)[C@@H](N)C2)c(C)s1
InChIInChI=1S/C13H20N2O2S2/c1-8-5-13(9(2)18-8)19(16,17)15-6-11(10-3-4-10)12(14)7-15/h5,10-12H,3-4,6-7,14H2,1-2H3/t11-,12+/m1/s1
InChIKeyOVYMKCWCFPTCFF-NEPJUHHUSA-N
XLogP1.72
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-cyclopropyl-1-(2,5-dimethylthiophen-3-yl)sulfonylpyrrolidin-3-amine?
The IUPAC name of (3R,4S)-4-cyclopropyl-1-(2,5-dimethylthiophen-3-yl)sulfonylpyrrolidin-3-amine (CID 72866080) is (3R,4S)-4-cyclopropyl-1-(2,5-dimethylthiophen-3-yl)sulfonylpyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-4-cyclopropyl-1-(2,5-dimethylthiophen-3-yl)sulfonylpyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-4-cyclopropyl-1-(2,5-dimethylthiophen-3-yl)sulfonylpyrrolidin-3-amine is Cc1cc(S(=O)(=O)N2C[C@H](C3CC3)[C@@H](N)C2)c(C)s1.
What is the InChIKey of (3R,4S)-4-cyclopropyl-1-(2,5-dimethylthiophen-3-yl)sulfonylpyrrolidin-3-amine?
The InChIKey is OVYMKCWCFPTCFF-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H20N2O2S2/c1-8-5-13(9(2)18-8)19(16,17)15-6-11(10-3-4-10)12(14)7-15/h5,10-12H,3-4,6-7,14H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of (3R,4S)-4-cyclopropyl-1-(2,5-dimethylthiophen-3-yl)sulfonylpyrrolidin-3-amine?
(3R,4S)-4-cyclopropyl-1-(2,5-dimethylthiophen-3-yl)sulfonylpyrrolidin-3-amine has a molecular weight of 300.45 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-cyclopropyl-1-(2,5-dimethylthiophen-3-yl)sulfonylpyrrolidin-3-amine is sourced from PubChem (CID 72866080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).