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

C20H26N4O4S — CID 44570965

IUPAC[(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(5-methylfuran-2-yl)phenyl]sulfonylpiperazin-2-yl]methanone
SMILESCc1ccc(-c2ccc(S(=O)(=O)N3CCNC[C@H]3C(=O)N3CC[C@@H](N)C3)cc2)o1
InChIInChI=1S/C20H26N4O4S/c1-14-2-7-19(28-14)15-3-5-17(6-4-15)29(26,27)24-11-9-22-12-18(24)20(25)23-10-8-16(21)13-23/h2-7,16,18,22H,8-13,21H2,1H3/t16-,18+/m1/s1
InChIKeyUIBLOBHZCVMMJE-AEFFLSMTSA-N
MW418.52 g/mol
LogP0.78
Rot. Bonds4

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

[(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(5-methylfuran-2-yl)phenyl]sulfonylpiperazin-2-yl]methanone (PubChem CID 44570965) has the molecular formula C20H26N4O4S and a molecular weight of 418.52 g/mol. Its IUPAC name is [(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(5-methylfuran-2-yl)phenyl]sulfonylpiperazin-2-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(5-methylfuran-2-yl)phenyl]sulfonylpiperazin-2-yl]methanone
PubChem CID44570965
Molecular FormulaC20H26N4O4S
Molecular Weight418.52 g/mol
Exact Mass418.17
IUPAC Name[(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(5-methylfuran-2-yl)phenyl]sulfonylpiperazin-2-yl]methanone
SMILESCc1ccc(-c2ccc(S(=O)(=O)N3CCNC[C@H]3C(=O)N3CC[C@@H](N)C3)cc2)o1
InChIInChI=1S/C20H26N4O4S/c1-14-2-7-19(28-14)15-3-5-17(6-4-15)29(26,27)24-11-9-22-12-18(24)20(25)23-10-8-16(21)13-23/h2-7,16,18,22H,8-13,21H2,1H3/t16-,18+/m1/s1
InChIKeyUIBLOBHZCVMMJE-AEFFLSMTSA-N
XLogP0.78
TPSA108.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]sulfonylpiperazin-2-yl]methanone?
The IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(5-methylfuran-2-yl)phenyl]sulfonylpiperazin-2-yl]methanone (CID 44570965) is [(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(5-methylfuran-2-yl)phenyl]sulfonylpiperazin-2-yl]methanone.
What is the SMILES notation for [(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(5-methylfuran-2-yl)phenyl]sulfonylpiperazin-2-yl]methanone?
The canonical SMILES for [(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(5-methylfuran-2-yl)phenyl]sulfonylpiperazin-2-yl]methanone is Cc1ccc(-c2ccc(S(=O)(=O)N3CCNC[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]sulfonylpiperazin-2-yl]methanone?
The InChIKey is UIBLOBHZCVMMJE-AEFFLSMTSA-N. The full InChI is InChI=1S/C20H26N4O4S/c1-14-2-7-19(28-14)15-3-5-17(6-4-15)29(26,27)24-11-9-22-12-18(24)20(25)23-10-8-16(21)13-23/h2-7,16,18,22H,8-13,21H2,1H3/t16-,18+/m1/s1.
What are the key properties of [(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(5-methylfuran-2-yl)phenyl]sulfonylpiperazin-2-yl]methanone?
[(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(5-methylfuran-2-yl)phenyl]sulfonylpiperazin-2-yl]methanone has a molecular weight of 418.52 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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]sulfonylpiperazin-2-yl]methanone is sourced from PubChem (CID 44570965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).