1-[(1S)-1'-(5-bromopyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide

C21H27BrN4OS — CID 156626399

IUPAC1-[(1S)-1'-(5-bromopyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C[C@@H]1c2ccccc2CC12CCN(c1cnc(Br)cn1)CC2)S(N)=O
InChIInChI=1S/C21H27BrN4OS/c1-20(2,28(23)27)12-17-16-6-4-3-5-15(16)11-21(17)7-9-26(10-8-21)19-14-24-18(22)13-25-19/h3-6,13-14,17H,7-12,23H2,1-2H3/t17-,28?/m1/s1
InChIKeyAAOJMPHRUVGKHR-WPUOIDIFSA-N
MW463.45 g/mol
LogP3.96
Rot. Bonds4

About 1-[(1S)-1'-(5-bromopyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide

1-[(1S)-1'-(5-bromopyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide (PubChem CID 156626399) has the molecular formula C21H27BrN4OS and a molecular weight of 463.45 g/mol. Its IUPAC name is 1-[(1S)-1'-(5-bromopyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name1-[(1S)-1'-(5-bromopyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
PubChem CID156626399
Molecular FormulaC21H27BrN4OS
Molecular Weight463.45 g/mol
Exact Mass462.11
IUPAC Name1-[(1S)-1'-(5-bromopyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C[C@@H]1c2ccccc2CC12CCN(c1cnc(Br)cn1)CC2)S(N)=O
InChIInChI=1S/C21H27BrN4OS/c1-20(2,28(23)27)12-17-16-6-4-3-5-15(16)11-21(17)7-9-26(10-8-21)19-14-24-18(22)13-25-19/h3-6,13-14,17H,7-12,23H2,1-2H3/t17-,28?/m1/s1
InChIKeyAAOJMPHRUVGKHR-WPUOIDIFSA-N
XLogP3.96
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.45
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1'-(5-bromopyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of 1-[(1S)-1'-(5-bromopyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide (CID 156626399) is 1-[(1S)-1'-(5-bromopyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for 1-[(1S)-1'-(5-bromopyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for 1-[(1S)-1'-(5-bromopyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide is CC(C)(C[C@@H]1c2ccccc2CC12CCN(c1cnc(Br)cn1)CC2)S(N)=O.
What is the InChIKey of 1-[(1S)-1'-(5-bromopyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is AAOJMPHRUVGKHR-WPUOIDIFSA-N. The full InChI is InChI=1S/C21H27BrN4OS/c1-20(2,28(23)27)12-17-16-6-4-3-5-15(16)11-21(17)7-9-26(10-8-21)19-14-24-18(22)13-25-19/h3-6,13-14,17H,7-12,23H2,1-2H3/t17-,28?/m1/s1.
What are the key properties of 1-[(1S)-1'-(5-bromopyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide?
1-[(1S)-1'-(5-bromopyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 463.45 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1'-(5-bromopyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 156626399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).