[(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone

C21H27N3O4S — CID 44570960

IUPAC[(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone
SMILESCc1ccc(-c2ccc(S(=O)(=O)N3CCCC[C@H]3C(=O)N3CC[C@@H](N)C3)cc2)o1
InChIInChI=1S/C21H27N3O4S/c1-15-5-10-20(28-15)16-6-8-18(9-7-16)29(26,27)24-12-3-2-4-19(24)21(25)23-13-11-17(22)14-23/h5-10,17,19H,2-4,11-14,22H2,1H3/t17-,19+/m1/s1
InChIKeyLAXAPVCEPAQXGV-MJGOQNOKSA-N
MW417.53 g/mol
LogP2.36
Rot. Bonds4

About [(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone

[(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone (PubChem CID 44570960) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is [(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone
PubChem CID44570960
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name[(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone
SMILESCc1ccc(-c2ccc(S(=O)(=O)N3CCCC[C@H]3C(=O)N3CC[C@@H](N)C3)cc2)o1
InChIInChI=1S/C21H27N3O4S/c1-15-5-10-20(28-15)16-6-8-18(9-7-16)29(26,27)24-12-3-2-4-19(24)21(25)23-13-11-17(22)14-23/h5-10,17,19H,2-4,11-14,22H2,1H3/t17-,19+/m1/s1
InChIKeyLAXAPVCEPAQXGV-MJGOQNOKSA-N
XLogP2.36
TPSA96.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone?
The IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone (CID 44570960) is [(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone.
What is the SMILES notation for [(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone?
The canonical SMILES for [(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone is Cc1ccc(-c2ccc(S(=O)(=O)N3CCCC[C@H]3C(=O)N3CC[C@@H](N)C3)cc2)o1.
What is the InChIKey of [(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone?
The InChIKey is LAXAPVCEPAQXGV-MJGOQNOKSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-15-5-10-20(28-15)16-6-8-18(9-7-16)29(26,27)24-12-3-2-4-19(24)21(25)23-13-11-17(22)14-23/h5-10,17,19H,2-4,11-14,22H2,1H3/t17-,19+/m1/s1.
What are the key properties of [(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone?
[(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone has a molecular weight of 417.53 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone is sourced from PubChem (CID 44570960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).