4-(6-chloro-3-pyridinyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;4-methylbenzenesulfonic acid

C19H23ClN2O3S — CID 87915161

IUPAC4-(6-chloro-3-pyridinyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.Clc1ccc(C2CCC3CNCC32)cn1
InChIInChI=1S/C12H15ClN2.C7H8O3S/c13-12-4-2-9(6-15-12)10-3-1-8-5-14-7-11(8)10;1-6-2-4-7(5-3-6)11(8,9)10/h2,4,6,8,10-11,14H,1,3,5,7H2;2-5H,1H3,(H,8,9,10)
InChIKeyFQBLAFVAJOVXKE-UHFFFAOYSA-N
MW394.92 g/mol
LogP3.69
Rot. Bonds2

About 4-(6-chloro-3-pyridinyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;4-methylbenzenesulfonic acid

4-(6-chloro-3-pyridinyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;4-methylbenzenesulfonic acid (PubChem CID 87915161) has the molecular formula C19H23ClN2O3S and a molecular weight of 394.92 g/mol. Its IUPAC name is 4-(6-chloro-3-pyridinyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name4-(6-chloro-3-pyridinyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;4-methylbenzenesulfonic acid
PubChem CID87915161
Molecular FormulaC19H23ClN2O3S
Molecular Weight394.92 g/mol
Exact Mass394.11
IUPAC Name4-(6-chloro-3-pyridinyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.Clc1ccc(C2CCC3CNCC32)cn1
InChIInChI=1S/C12H15ClN2.C7H8O3S/c13-12-4-2-9(6-15-12)10-3-1-8-5-14-7-11(8)10;1-6-2-4-7(5-3-6)11(8,9)10/h2,4,6,8,10-11,14H,1,3,5,7H2;2-5H,1H3,(H,8,9,10)
InChIKeyFQBLAFVAJOVXKE-UHFFFAOYSA-N
XLogP3.69
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.92
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-(azetidin-3-yl)-2-methoxypyridine;4-methylbenzenesulfonic acid
CID 162320329
N-[(1R,2R,4R)-4-bromo-2-(6-chloro-3-pyridinyl)cyclohexyl]-4-methylbenzenesulfonamide
CID 11744144
(1S,5S,6R)-6-(4-methylphenyl)-3-azabicyclo[3.2.0]heptane
CID 124583210
3-(4-tert-butylphenyl)azetidine;4-methylbenzenesulfonic acid
CID 139510179
(1R,6S)-8-(5,6-dichloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane;4-methylbenzenesulfonic acid
CID 86594332
(1R,5S)-6-(6-chloro-5-methyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane;4-methylbenzenesulfonic acid
CID 23636265
1-[(6-chloro-3-pyridinyl)sulfonyl]-4-(4-methylphenyl)sulfonylpiperazine
CID 7509881
6-chloropyridine-3-sulfonic acid
CID 2762861
(1S,4S)-2-(6-chloro-3-pyridinyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane;4-methylbenzenesulfonic acid
CID 16748235
5-(azetidin-3-yloxy)-2-(trifluoromethyl)pyridine;4-methylbenzenesulfonic acid
CID 174242581
N-[(6-chloro-3-pyridinyl)methyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 60532408
4-methylbenzenesulfonic acid;(3R)-pyrrolidin-3-ol
CID 86614635

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-3-pyridinyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;4-methylbenzenesulfonic acid?
The IUPAC name of 4-(6-chloro-3-pyridinyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;4-methylbenzenesulfonic acid (CID 87915161) is 4-(6-chloro-3-pyridinyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;4-methylbenzenesulfonic acid.
What is the SMILES notation for 4-(6-chloro-3-pyridinyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;4-methylbenzenesulfonic acid?
The canonical SMILES for 4-(6-chloro-3-pyridinyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.Clc1ccc(C2CCC3CNCC32)cn1.
What is the InChIKey of 4-(6-chloro-3-pyridinyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;4-methylbenzenesulfonic acid?
The InChIKey is FQBLAFVAJOVXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2.C7H8O3S/c13-12-4-2-9(6-15-12)10-3-1-8-5-14-7-11(8)10;1-6-2-4-7(5-3-6)11(8,9)10/h2,4,6,8,10-11,14H,1,3,5,7H2;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-(6-chloro-3-pyridinyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;4-methylbenzenesulfonic acid?
4-(6-chloro-3-pyridinyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;4-methylbenzenesulfonic acid has a molecular weight of 394.92 g/mol, XLogP of 3.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-3-pyridinyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;4-methylbenzenesulfonic acid is sourced from PubChem (CID 87915161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).