2-(3-piperidin-1-ylsulfonyl-2-pyridinyl)-1,3,3a,4,7,7a-hexahydroisoindole

C18H25N3O2S — CID 133322948

IUPAC2-(3-piperidin-1-ylsulfonyl-2-pyridinyl)-1,3,3a,4,7,7a-hexahydroisoindole
SMILESO=S(=O)(c1cccnc1N1CC2CC=CCC2C1)N1CCCCC1
InChIInChI=1S/C18H25N3O2S/c22-24(23,21-11-4-1-5-12-21)17-9-6-10-19-18(17)20-13-15-7-2-3-8-16(15)14-20/h2-3,6,9-10,15-16H,1,4-5,7-8,11-14H2
InChIKeyJFGBGUJDNKWMKS-UHFFFAOYSA-N
MW347.48 g/mol
LogP2.66
Rot. Bonds3

About 2-(3-piperidin-1-ylsulfonyl-2-pyridinyl)-1,3,3a,4,7,7a-hexahydroisoindole

2-(3-piperidin-1-ylsulfonyl-2-pyridinyl)-1,3,3a,4,7,7a-hexahydroisoindole (PubChem CID 133322948) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 2-(3-piperidin-1-ylsulfonyl-2-pyridinyl)-1,3,3a,4,7,7a-hexahydroisoindole.

Molecular Properties

Compound Name2-(3-piperidin-1-ylsulfonyl-2-pyridinyl)-1,3,3a,4,7,7a-hexahydroisoindole
PubChem CID133322948
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name2-(3-piperidin-1-ylsulfonyl-2-pyridinyl)-1,3,3a,4,7,7a-hexahydroisoindole
SMILESO=S(=O)(c1cccnc1N1CC2CC=CCC2C1)N1CCCCC1
InChIInChI=1S/C18H25N3O2S/c22-24(23,21-11-4-1-5-12-21)17-9-6-10-19-18(17)20-13-15-7-2-3-8-16(15)14-20/h2-3,6,9-10,15-16H,1,4-5,7-8,11-14H2
InChIKeyJFGBGUJDNKWMKS-UHFFFAOYSA-N
XLogP2.66
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(3-piperidin-1-ylsulfonyl-2-pyridinyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 127310250
1-(3-methylsulfonyl-2-pyridinyl)azepane
CID 133498194
8-piperidin-1-ylsulfonylquinoline
CID 768759
N-[(4-chlorophenyl)methyl]-1-(3-piperidin-1-ylsulfonyl-2-pyridinyl)piperidine-4-carboxamide
CID 50841322
N-butyl-1-[(2-piperidin-1-yl-3-pyridinyl)sulfonyl]piperidine-4-carboxamide
CID 50928010
(3-pyrrolidin-1-ylsulfonyl-2-pyridinyl)methanamine
CID 106593652
3-(azocan-1-ylsulfonyl)-N-propylpyridin-2-amine
CID 62150305
1-(2-chlorophenyl)sulfonyl-4-(3-methyl-2-pyridinyl)piperazine
CID 68555914
2-[4-[3-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]piperazin-1-yl]ethanol
CID 1214510
1-(3-chloro-2-pyridinyl)-4-naphthalen-1-ylsulfonylpiperazine
CID 68550970
1-[(3-fluoro-2-pyridinyl)sulfonyl]azocane
CID 103299166
1,3,3a,4,7,7a-hexahydroisoindol-2-yl-[(3S)-1-(2-chlorophenyl)sulfonylpiperidin-3-yl]methanone
CID 58702098

Frequently Asked Questions

What is the IUPAC name of 2-(3-piperidin-1-ylsulfonyl-2-pyridinyl)-1,3,3a,4,7,7a-hexahydroisoindole?
The IUPAC name of 2-(3-piperidin-1-ylsulfonyl-2-pyridinyl)-1,3,3a,4,7,7a-hexahydroisoindole (CID 133322948) is 2-(3-piperidin-1-ylsulfonyl-2-pyridinyl)-1,3,3a,4,7,7a-hexahydroisoindole.
What is the SMILES notation for 2-(3-piperidin-1-ylsulfonyl-2-pyridinyl)-1,3,3a,4,7,7a-hexahydroisoindole?
The canonical SMILES for 2-(3-piperidin-1-ylsulfonyl-2-pyridinyl)-1,3,3a,4,7,7a-hexahydroisoindole is O=S(=O)(c1cccnc1N1CC2CC=CCC2C1)N1CCCCC1.
What is the InChIKey of 2-(3-piperidin-1-ylsulfonyl-2-pyridinyl)-1,3,3a,4,7,7a-hexahydroisoindole?
The InChIKey is JFGBGUJDNKWMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c22-24(23,21-11-4-1-5-12-21)17-9-6-10-19-18(17)20-13-15-7-2-3-8-16(15)14-20/h2-3,6,9-10,15-16H,1,4-5,7-8,11-14H2.
What are the key properties of 2-(3-piperidin-1-ylsulfonyl-2-pyridinyl)-1,3,3a,4,7,7a-hexahydroisoindole?
2-(3-piperidin-1-ylsulfonyl-2-pyridinyl)-1,3,3a,4,7,7a-hexahydroisoindole has a molecular weight of 347.48 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-piperidin-1-ylsulfonyl-2-pyridinyl)-1,3,3a,4,7,7a-hexahydroisoindole is sourced from PubChem (CID 133322948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).