1-(4-nitrophenyl)sulfonylisoquinoline

C15H10N2O4S — CID 154248307

IUPAC1-(4-nitrophenyl)sulfonylisoquinoline
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)c2nccc3ccccc23)cc1
InChIInChI=1S/C15H10N2O4S/c18-17(19)12-5-7-13(8-6-12)22(20,21)15-14-4-2-1-3-11(14)9-10-16-15/h1-10H
InChIKeyRSRFAEGHQFZLOF-UHFFFAOYSA-N
MW314.32 g/mol
LogP2.98
Rot. Bonds3

About 1-(4-nitrophenyl)sulfonylisoquinoline

1-(4-nitrophenyl)sulfonylisoquinoline (PubChem CID 154248307) has the molecular formula C15H10N2O4S and a molecular weight of 314.32 g/mol. Its IUPAC name is 1-(4-nitrophenyl)sulfonylisoquinoline.

Molecular Properties

Compound Name1-(4-nitrophenyl)sulfonylisoquinoline
PubChem CID154248307
Molecular FormulaC15H10N2O4S
Molecular Weight314.32 g/mol
Exact Mass314.04
IUPAC Name1-(4-nitrophenyl)sulfonylisoquinoline
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)c2nccc3ccccc23)cc1
InChIInChI=1S/C15H10N2O4S/c18-17(19)12-5-7-13(8-6-12)22(20,21)15-14-4-2-1-3-11(14)9-10-16-15/h1-10H
InChIKeyRSRFAEGHQFZLOF-UHFFFAOYSA-N
XLogP2.98
TPSA90.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

isoquinoline-1-sulfonyl chloride;hydrochloride
CID 19796336
2-methyl-4-(4-nitrophenyl)sulfonylbenzo[h]quinoline
CID 10547659
2-(4-nitrophenyl)sulfonyl-1H-indole
CID 140573941
1-[(E)-2-(4-nitrophenyl)sulfonylethenyl]naphthalene
CID 9036040
N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]naphthalene-1-carboxamide
CID 3646812
2-(benzenesulfonyl)-5-nitropyridine
CID 1477595
copper bis((4-nitrophenyl)sulfonyl-quinolin-8-ylazanide)
CID 139069114
9-ethyl-3-(4-nitrophenyl)sulfonylcarbazole
CID 134312293
N-(1-naphthalen-1-ylethyl)-4-nitrobenzenesulfonamide
CID 55353964
4-(benzenesulfonyl)-N,N-dimethyl-2-(4-nitrophenyl)-1,3-oxazol-5-amine
CID 4961327
1-(4-nitrophenyl)sulfonylpyrazole
CID 737698
1-nitro-4-[4-[4-(4-nitrophenyl)sulfanylphenyl]sulfonylphenyl]sulfanylbenzene
CID 71326517

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)sulfonylisoquinoline?
The IUPAC name of 1-(4-nitrophenyl)sulfonylisoquinoline (CID 154248307) is 1-(4-nitrophenyl)sulfonylisoquinoline.
What is the SMILES notation for 1-(4-nitrophenyl)sulfonylisoquinoline?
The canonical SMILES for 1-(4-nitrophenyl)sulfonylisoquinoline is O=[N+]([O-])c1ccc(S(=O)(=O)c2nccc3ccccc23)cc1.
What is the InChIKey of 1-(4-nitrophenyl)sulfonylisoquinoline?
The InChIKey is RSRFAEGHQFZLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O4S/c18-17(19)12-5-7-13(8-6-12)22(20,21)15-14-4-2-1-3-11(14)9-10-16-15/h1-10H.
What are the key properties of 1-(4-nitrophenyl)sulfonylisoquinoline?
1-(4-nitrophenyl)sulfonylisoquinoline has a molecular weight of 314.32 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)sulfonylisoquinoline is sourced from PubChem (CID 154248307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).