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

C22H14ClNO4S — CID 90656646

IUPACN-[3-(2-chlorophenyl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide
SMILESO=C1C(NS(=O)(=O)c2ccccc2)=C(c2ccccc2Cl)C(=O)c2ccccc21
InChIInChI=1S/C22H14ClNO4S/c23-18-13-7-6-12-17(18)19-20(24-29(27,28)14-8-2-1-3-9-14)22(26)16-11-5-4-10-15(16)21(19)25/h1-13,24H
InChIKeyWKLKDFIRBHFUJM-UHFFFAOYSA-N
MW423.88 g/mol
LogP4.11
Rot. Bonds4

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

N-[3-(2-chlorophenyl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide (PubChem CID 90656646) has the molecular formula C22H14ClNO4S and a molecular weight of 423.88 g/mol. Its IUPAC name is N-[3-(2-chlorophenyl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(2-chlorophenyl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide
PubChem CID90656646
Molecular FormulaC22H14ClNO4S
Molecular Weight423.88 g/mol
Exact Mass423.03
IUPAC NameN-[3-(2-chlorophenyl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide
SMILESO=C1C(NS(=O)(=O)c2ccccc2)=C(c2ccccc2Cl)C(=O)c2ccccc21
InChIInChI=1S/C22H14ClNO4S/c23-18-13-7-6-12-17(18)19-20(24-29(27,28)14-8-2-1-3-9-14)22(26)16-11-5-4-10-15(16)21(19)25/h1-13,24H
InChIKeyWKLKDFIRBHFUJM-UHFFFAOYSA-N
XLogP4.11
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.88
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,4-dioxo-1,4-dihydronaphthalen-2-yl)benzenesulfonamide
CID 247700
4-chloro-N-(1,4-dioxo-3-piperidin-1-ylnaphthalen-2-yl)benzenesulfonamide
CID 3422200
4-chloro-N-[3-(3-methyl-1-piperidinyl)-1,4-dioxo-2-naphthalenyl]benzenesulfonamide
CID 3807453
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-(3-chlorophenyl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide
CID 90656647
N-[3-(4-formylphenyl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide
CID 90656648
4-chloro-N-(3-(4-methylpiperidin-1-yl)-1,4-dioxo-1,4-dihydronaphthalen-2-yl)benzenesulfonamide
CID 3635156
N-(1,4-dioxo-3-phenylnaphthalen-2-yl)benzenesulfonamide
CID 56973485
N-(3-amino-1,4-dioxonaphthalen-2-yl)benzenesulfonamide
CID 56973487
4-chloro-N-(3-chloro-1,4-dioxonaphthalen-2-yl)benzenesulfonamide
CID 1991465
N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-chlorobenzenesulfonamide
CID 4560564

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chlorophenyl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide?
The IUPAC name of N-[3-(2-chlorophenyl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide (CID 90656646) is N-[3-(2-chlorophenyl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide.
What is the SMILES notation for N-[3-(2-chlorophenyl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide?
The canonical SMILES for N-[3-(2-chlorophenyl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide is O=C1C(NS(=O)(=O)c2ccccc2)=C(c2ccccc2Cl)C(=O)c2ccccc21.
What is the InChIKey of N-[3-(2-chlorophenyl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide?
The InChIKey is WKLKDFIRBHFUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClNO4S/c23-18-13-7-6-12-17(18)19-20(24-29(27,28)14-8-2-1-3-9-14)22(26)16-11-5-4-10-15(16)21(19)25/h1-13,24H.
What are the key properties of N-[3-(2-chlorophenyl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide?
N-[3-(2-chlorophenyl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide has a molecular weight of 423.88 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chlorophenyl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide is sourced from PubChem (CID 90656646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).