N-(3-amino-1,4-dioxonaphthalen-2-yl)benzenesulfonamide

C16H12N2O4S — CID 56973487

IUPACN-(3-amino-1,4-dioxonaphthalen-2-yl)benzenesulfonamide
SMILESNC1=C(NS(=O)(=O)c2ccccc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H12N2O4S/c17-13-14(18-23(21,22)10-6-2-1-3-7-10)16(20)12-9-5-4-8-11(12)15(13)19/h1-9,18H,17H2
InChIKeyYIYOZUPOAFLTRA-UHFFFAOYSA-N
MW328.35 g/mol
LogP1.21
Rot. Bonds3

About N-(3-amino-1,4-dioxonaphthalen-2-yl)benzenesulfonamide

N-(3-amino-1,4-dioxonaphthalen-2-yl)benzenesulfonamide (PubChem CID 56973487) has the molecular formula C16H12N2O4S and a molecular weight of 328.35 g/mol. Its IUPAC name is N-(3-amino-1,4-dioxonaphthalen-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-amino-1,4-dioxonaphthalen-2-yl)benzenesulfonamide
PubChem CID56973487
Molecular FormulaC16H12N2O4S
Molecular Weight328.35 g/mol
Exact Mass328.05
IUPAC NameN-(3-amino-1,4-dioxonaphthalen-2-yl)benzenesulfonamide
SMILESNC1=C(NS(=O)(=O)c2ccccc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H12N2O4S/c17-13-14(18-23(21,22)10-6-2-1-3-7-10)16(20)12-9-5-4-8-11(12)15(13)19/h1-9,18H,17H2
InChIKeyYIYOZUPOAFLTRA-UHFFFAOYSA-N
XLogP1.21
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-1,4-dioxonaphthalen-2-yl)benzenesulfonamide?
The IUPAC name of N-(3-amino-1,4-dioxonaphthalen-2-yl)benzenesulfonamide (CID 56973487) is N-(3-amino-1,4-dioxonaphthalen-2-yl)benzenesulfonamide.
What is the SMILES notation for N-(3-amino-1,4-dioxonaphthalen-2-yl)benzenesulfonamide?
The canonical SMILES for N-(3-amino-1,4-dioxonaphthalen-2-yl)benzenesulfonamide is NC1=C(NS(=O)(=O)c2ccccc2)C(=O)c2ccccc2C1=O.
What is the InChIKey of N-(3-amino-1,4-dioxonaphthalen-2-yl)benzenesulfonamide?
The InChIKey is YIYOZUPOAFLTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4S/c17-13-14(18-23(21,22)10-6-2-1-3-7-10)16(20)12-9-5-4-8-11(12)15(13)19/h1-9,18H,17H2.
What are the key properties of N-(3-amino-1,4-dioxonaphthalen-2-yl)benzenesulfonamide?
N-(3-amino-1,4-dioxonaphthalen-2-yl)benzenesulfonamide has a molecular weight of 328.35 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-1,4-dioxonaphthalen-2-yl)benzenesulfonamide is sourced from PubChem (CID 56973487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).