(3-aminopyrrolidin-1-yl)-[1-(4-phenylphenyl)sulfonylpiperidin-2-yl]methanone

C22H27N3O3S — CID 44570761

IUPAC(3-aminopyrrolidin-1-yl)-[1-(4-phenylphenyl)sulfonylpiperidin-2-yl]methanone
SMILESNC1CCN(C(=O)C2CCCCN2S(=O)(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C22H27N3O3S/c23-19-13-15-24(16-19)22(26)21-8-4-5-14-25(21)29(27,28)20-11-9-18(10-12-20)17-6-2-1-3-7-17/h1-3,6-7,9-12,19,21H,4-5,8,13-16,23H2
InChIKeyZIMSQSWLTQZZMV-UHFFFAOYSA-N
MW413.54 g/mol
LogP2.46
Rot. Bonds4

About (3-aminopyrrolidin-1-yl)-[1-(4-phenylphenyl)sulfonylpiperidin-2-yl]methanone

(3-aminopyrrolidin-1-yl)-[1-(4-phenylphenyl)sulfonylpiperidin-2-yl]methanone (PubChem CID 44570761) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is (3-aminopyrrolidin-1-yl)-[1-(4-phenylphenyl)sulfonylpiperidin-2-yl]methanone.

Molecular Properties

Compound Name(3-aminopyrrolidin-1-yl)-[1-(4-phenylphenyl)sulfonylpiperidin-2-yl]methanone
PubChem CID44570761
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name(3-aminopyrrolidin-1-yl)-[1-(4-phenylphenyl)sulfonylpiperidin-2-yl]methanone
SMILESNC1CCN(C(=O)C2CCCCN2S(=O)(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C22H27N3O3S/c23-19-13-15-24(16-19)22(26)21-8-4-5-14-25(21)29(27,28)20-11-9-18(10-12-20)17-6-2-1-3-7-17/h1-3,6-7,9-12,19,21H,4-5,8,13-16,23H2
InChIKeyZIMSQSWLTQZZMV-UHFFFAOYSA-N
XLogP2.46
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-aminopyrrolidin-1-yl)-[1-(4-phenylphenyl)sulfonylpiperidin-2-yl]methanone?
The IUPAC name of (3-aminopyrrolidin-1-yl)-[1-(4-phenylphenyl)sulfonylpiperidin-2-yl]methanone (CID 44570761) is (3-aminopyrrolidin-1-yl)-[1-(4-phenylphenyl)sulfonylpiperidin-2-yl]methanone.
What is the SMILES notation for (3-aminopyrrolidin-1-yl)-[1-(4-phenylphenyl)sulfonylpiperidin-2-yl]methanone?
The canonical SMILES for (3-aminopyrrolidin-1-yl)-[1-(4-phenylphenyl)sulfonylpiperidin-2-yl]methanone is NC1CCN(C(=O)C2CCCCN2S(=O)(=O)c2ccc(-c3ccccc3)cc2)C1.
What is the InChIKey of (3-aminopyrrolidin-1-yl)-[1-(4-phenylphenyl)sulfonylpiperidin-2-yl]methanone?
The InChIKey is ZIMSQSWLTQZZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c23-19-13-15-24(16-19)22(26)21-8-4-5-14-25(21)29(27,28)20-11-9-18(10-12-20)17-6-2-1-3-7-17/h1-3,6-7,9-12,19,21H,4-5,8,13-16,23H2.
What are the key properties of (3-aminopyrrolidin-1-yl)-[1-(4-phenylphenyl)sulfonylpiperidin-2-yl]methanone?
(3-aminopyrrolidin-1-yl)-[1-(4-phenylphenyl)sulfonylpiperidin-2-yl]methanone has a molecular weight of 413.54 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminopyrrolidin-1-yl)-[1-(4-phenylphenyl)sulfonylpiperidin-2-yl]methanone is sourced from PubChem (CID 44570761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).