N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-chlorobenzenesulfonamide

C22H15ClN2O5S2 — CID 4560564

IUPACN-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-chlorobenzenesulfonamide
SMILESO=C1C(NS(=O)(=O)c2ccccc2)=CC(=NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C22H15ClN2O5S2/c23-15-10-12-17(13-11-15)32(29,30)24-20-14-21(22(26)19-9-5-4-8-18(19)20)25-31(27,28)16-6-2-1-3-7-16/h1-14,25H
InChIKeyNZEIHZXCWCPVEP-UHFFFAOYSA-N
MW486.96 g/mol
LogP3.58
Rot. Bonds5

About N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-chlorobenzenesulfonamide

N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-chlorobenzenesulfonamide (PubChem CID 4560564) has the molecular formula C22H15ClN2O5S2 and a molecular weight of 486.96 g/mol. Its IUPAC name is N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-chlorobenzenesulfonamide
PubChem CID4560564
Molecular FormulaC22H15ClN2O5S2
Molecular Weight486.96 g/mol
Exact Mass486.01
IUPAC NameN-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-chlorobenzenesulfonamide
SMILESO=C1C(NS(=O)(=O)c2ccccc2)=CC(=NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C22H15ClN2O5S2/c23-15-10-12-17(13-11-15)32(29,30)24-20-14-21(22(26)19-9-5-4-8-18(19)20)25-31(27,28)16-6-2-1-3-7-16/h1-14,25H
InChIKeyNZEIHZXCWCPVEP-UHFFFAOYSA-N
XLogP3.58
TPSA109.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.96
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[(1E)-3-benzenesulfonamido-4-oxo-1,4-dihydronaphthalen-1-ylidene]-4-fluorobenzene-1-sulfonamide
CID 16805904
N-[3-(4-chlorophenyl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide
CID 52933814
N-[3-(2-chlorophenyl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide
CID 90656646
N-[3-(3-chlorophenyl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide
CID 90656647
N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide
CID 4356814
p-fluorophenyl[(E)-3-[oxido(oxo)(phenyl)-lambda-sulfaniumylamino]-4-oxo-1,4-dihydro-1-naphthylideneamino](oxo)-lambda-sulfaniumolate
CID 6620739
4-methyl-N-[(1Z)-4-oxo-3-[(phenylsulfonyl)amino]naphthalen-1(4H)-ylidene]benzenesulfonamide
CID 12843056
(NE)-N-[3-(benzenesulfonamido)-4-oxo-1-naphthalenylidene]-2,5-dimethylbenzenesulfonamide
CID 24789788
N-[(1E)-3-Benzenesulfonamido-4-oxo-1,4-dihydronaphthalen-1-ylidene]-4-(propan-2-YL)benzene-1-sulfonamide
CID 24789807
2,4-dimethyl-N-[(1Z)-4-oxo-3-[(phenylsulfonyl)amino]naphthalen-1(4H)-ylidene]benzenesulfonamide
CID 42628196
4-chloro-N-(4-oxonaphthalen-1-ylidene)benzenesulfonamide
CID 754022
4-chloro-3-methyl-N-(4-oxonaphthalen-1-ylidene)benzenesulfonamide
CID 3583946

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-chlorobenzenesulfonamide?
The IUPAC name of N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-chlorobenzenesulfonamide (CID 4560564) is N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-chlorobenzenesulfonamide.
What is the SMILES notation for N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-chlorobenzenesulfonamide?
The canonical SMILES for N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-chlorobenzenesulfonamide is O=C1C(NS(=O)(=O)c2ccccc2)=CC(=NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-chlorobenzenesulfonamide?
The InChIKey is NZEIHZXCWCPVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN2O5S2/c23-15-10-12-17(13-11-15)32(29,30)24-20-14-21(22(26)19-9-5-4-8-18(19)20)25-31(27,28)16-6-2-1-3-7-16/h1-14,25H.
What are the key properties of N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-chlorobenzenesulfonamide?
N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-chlorobenzenesulfonamide has a molecular weight of 486.96 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-chlorobenzenesulfonamide is sourced from PubChem (CID 4560564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).