8-nitro-5-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]isoquinoline

C19H18N4O4S2 — CID 55378004

IUPAC8-nitro-5-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]isoquinoline
SMILESO=[N+]([O-])c1ccc(Sc2ccc(S(=O)(=O)N3CCCCC3)cn2)c2ccncc12
InChIInChI=1S/C19H18N4O4S2/c24-23(25)17-5-6-18(15-8-9-20-13-16(15)17)28-19-7-4-14(12-21-19)29(26,27)22-10-2-1-3-11-22/h4-9,12-13H,1-3,10-11H2
InChIKeyIEHCQTHUZJZDJA-UHFFFAOYSA-N
MW430.51 g/mol
LogP3.86
Rot. Bonds5

About 8-nitro-5-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]isoquinoline

8-nitro-5-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]isoquinoline (PubChem CID 55378004) has the molecular formula C19H18N4O4S2 and a molecular weight of 430.51 g/mol. Its IUPAC name is 8-nitro-5-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]isoquinoline.

Molecular Properties

Compound Name8-nitro-5-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]isoquinoline
PubChem CID55378004
Molecular FormulaC19H18N4O4S2
Molecular Weight430.51 g/mol
Exact Mass430.08
IUPAC Name8-nitro-5-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]isoquinoline
SMILESO=[N+]([O-])c1ccc(Sc2ccc(S(=O)(=O)N3CCCCC3)cn2)c2ccncc12
InChIInChI=1S/C19H18N4O4S2/c24-23(25)17-5-6-18(15-8-9-20-13-16(15)17)28-19-7-4-14(12-21-19)29(26,27)22-10-2-1-3-11-22/h4-9,12-13H,1-3,10-11H2
InChIKeyIEHCQTHUZJZDJA-UHFFFAOYSA-N
XLogP3.86
TPSA106.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

8-nitro-5-phenylsulfanylisoquinoline
CID 55346671
5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-8-nitroisoquinoline
CID 17486895
5-imidazo[1,5-a]pyridin-3-ylsulfanyl-8-nitroisoquinoline
CID 32680217
5-(4-methylsulfonyl-1,4-diazepan-1-yl)-8-nitroisoquinoline
CID 36657808
5-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-8-nitroisoquinoline
CID 25409887
propan-2-yl 2-(8-nitroisoquinolin-5-yl)sulfanylacetate
CID 133353880
2-[(3-nitrophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
CID 27585815
5-(1-benzylimidazol-2-yl)sulfanyl-8-nitroisoquinoline
CID 18194866
1-[(6-benzylsulfanyl-3-pyridinyl)sulfonyl]azepane
CID 7593932
3-(8-nitroisoquinolin-5-yl)sulfanylpropanoic acid
CID 43386295
2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1,3-benzothiazole
CID 32681682
N-[4-(8-nitroisoquinolin-5-yl)sulfanylphenyl]acetamide
CID 51160095

Frequently Asked Questions

What is the IUPAC name of 8-nitro-5-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]isoquinoline?
The IUPAC name of 8-nitro-5-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]isoquinoline (CID 55378004) is 8-nitro-5-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]isoquinoline.
What is the SMILES notation for 8-nitro-5-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]isoquinoline?
The canonical SMILES for 8-nitro-5-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]isoquinoline is O=[N+]([O-])c1ccc(Sc2ccc(S(=O)(=O)N3CCCCC3)cn2)c2ccncc12.
What is the InChIKey of 8-nitro-5-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]isoquinoline?
The InChIKey is IEHCQTHUZJZDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S2/c24-23(25)17-5-6-18(15-8-9-20-13-16(15)17)28-19-7-4-14(12-21-19)29(26,27)22-10-2-1-3-11-22/h4-9,12-13H,1-3,10-11H2.
What are the key properties of 8-nitro-5-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]isoquinoline?
8-nitro-5-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]isoquinoline has a molecular weight of 430.51 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitro-5-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]isoquinoline is sourced from PubChem (CID 55378004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).