N-[3-(4-formylphenyl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide

C23H15NO5S — CID 90656648

IUPACN-[3-(4-formylphenyl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide
SMILESO=Cc1ccc(C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C23H15NO5S/c25-14-15-10-12-16(13-11-15)20-21(24-30(28,29)17-6-2-1-3-7-17)23(27)19-9-5-4-8-18(19)22(20)26/h1-14,24H
InChIKeyLXWDHJPJQFDCMS-UHFFFAOYSA-N
MW417.44 g/mol
LogP3.27
Rot. Bonds5

About N-[3-(4-formylphenyl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide

N-[3-(4-formylphenyl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide (PubChem CID 90656648) has the molecular formula C23H15NO5S and a molecular weight of 417.44 g/mol. Its IUPAC name is N-[3-(4-formylphenyl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-formylphenyl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide
PubChem CID90656648
Molecular FormulaC23H15NO5S
Molecular Weight417.44 g/mol
Exact Mass417.07
IUPAC NameN-[3-(4-formylphenyl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide
SMILESO=Cc1ccc(C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C23H15NO5S/c25-14-15-10-12-16(13-11-15)20-21(24-30(28,29)17-6-2-1-3-7-17)23(27)19-9-5-4-8-18(19)22(20)26/h1-14,24H
InChIKeyLXWDHJPJQFDCMS-UHFFFAOYSA-N
XLogP3.27
TPSA97.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-(1,4-dioxo-1,4-dihydronaphthalen-2-yl)benzenesulfonamide
CID 247700
N-[3-(4-chlorophenyl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide
CID 52933814
N-[3-(3-formylphenyl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide
CID 52934278
N-[3-(2-chlorophenyl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide
CID 90656646
N-[3-(3-chlorophenyl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide
CID 90656647
4-bromo-N-(1,4-dioxo-3-phenylnaphthalen-2-yl)benzenesulfonamide
CID 56642993
N-(1,4-dioxo-3-phenylnaphthalen-2-yl)benzenesulfonamide
CID 56973485
N-(3-amino-1,4-dioxonaphthalen-2-yl)benzenesulfonamide
CID 56973487
N-(benzenesulfonyl)-N-(1-oxo-3-phenyl-4H-naphthalen-2-yl)benzenesulfonamide
CID 178251214
N-(3-amino-1,4-dioxoanthracen-2-yl)-4-methylbenzenesulfonamide
CID 10363103
N-(3-chloro-1,4-dioxo-1,4-dihydronaphthalen-2-yl)benzenesulfonamide
CID 1869442
N-(3-chloro-1,4-dioxonaphthalen-2-yl)-4-methylbenzenesulfonamide
CID 2026247

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-formylphenyl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide?
The IUPAC name of N-[3-(4-formylphenyl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide (CID 90656648) is N-[3-(4-formylphenyl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide.
What is the SMILES notation for N-[3-(4-formylphenyl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide?
The canonical SMILES for N-[3-(4-formylphenyl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide is O=Cc1ccc(C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of N-[3-(4-formylphenyl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide?
The InChIKey is LXWDHJPJQFDCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15NO5S/c25-14-15-10-12-16(13-11-15)20-21(24-30(28,29)17-6-2-1-3-7-17)23(27)19-9-5-4-8-18(19)22(20)26/h1-14,24H.
What are the key properties of N-[3-(4-formylphenyl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide?
N-[3-(4-formylphenyl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide has a molecular weight of 417.44 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-formylphenyl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide is sourced from PubChem (CID 90656648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).