N-[3-(4-acetylanilino)-4-oxonaphthalen-1-ylidene]naphthalene-2-sulfonamide

C28H20N2O4S — CID 174136542

IUPACN-[3-(4-acetylanilino)-4-oxonaphthalen-1-ylidene]naphthalene-2-sulfonamide
SMILESCC(=O)c1ccc(NC2=CC(=NS(=O)(=O)c3ccc4ccccc4c3)c3ccccc3C2=O)cc1
InChIInChI=1S/C28H20N2O4S/c1-18(31)19-10-13-22(14-11-19)29-27-17-26(24-8-4-5-9-25(24)28(27)32)30-35(33,34)23-15-12-20-6-2-3-7-21(20)16-23/h2-17,29H,1H3
InChIKeyNDQWVDXIXBEZRZ-UHFFFAOYSA-N
MW480.55 g/mol
LogP5.41
Rot. Bonds5

About N-[3-(4-acetylanilino)-4-oxonaphthalen-1-ylidene]naphthalene-2-sulfonamide

N-[3-(4-acetylanilino)-4-oxonaphthalen-1-ylidene]naphthalene-2-sulfonamide (PubChem CID 174136542) has the molecular formula C28H20N2O4S and a molecular weight of 480.55 g/mol. Its IUPAC name is N-[3-(4-acetylanilino)-4-oxonaphthalen-1-ylidene]naphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-(4-acetylanilino)-4-oxonaphthalen-1-ylidene]naphthalene-2-sulfonamide
PubChem CID174136542
Molecular FormulaC28H20N2O4S
Molecular Weight480.55 g/mol
Exact Mass480.11
IUPAC NameN-[3-(4-acetylanilino)-4-oxonaphthalen-1-ylidene]naphthalene-2-sulfonamide
SMILESCC(=O)c1ccc(NC2=CC(=NS(=O)(=O)c3ccc4ccccc4c3)c3ccccc3C2=O)cc1
InChIInChI=1S/C28H20N2O4S/c1-18(31)19-10-13-22(14-11-19)29-27-17-26(24-8-4-5-9-25(24)28(27)32)30-35(33,34)23-15-12-20-6-2-3-7-21(20)16-23/h2-17,29H,1H3
InChIKeyNDQWVDXIXBEZRZ-UHFFFAOYSA-N
XLogP5.41
TPSA92.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.55
LogP ≤ 55.41
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

4-[(Z)-[3-(3,4-dimethylanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid
CID 6768812
N-[3-(4-methoxyanilino)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide
CID 3258439
N-[3-(3,4-dimethylanilino)-4-oxonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide
CID 3363104
(NE)-4-fluoro-N-[3-(3-methylanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide
CID 22524938
N-[3-(4-hydroxyanilino)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide
CID 2391700
(NZ)-N-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide
CID 6032979
methyl 2-[[4-(4-bromophenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoate
CID 3426626
N-[3-(2,5-dichloroanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide
CID 40910726
[4-[(1,4-dioxonaphthalen-2-yl)amino]phenyl] acetate
CID 10518794
ethane;6-(naphthalen-2-ylamino)-5,8-dioxonaphthalene-1-sulfonamide
CID 144576091
4-(4-acetylanilino)-1-amino-9,10-dioxoanthracene-2-sulfonate
CID 91930081
(NE)-4-hydroxy-N-[3-(2-hydroxynaphthalen-1-yl)-4-oxonaphthalen-1-ylidene]benzenesulfonamide
CID 177246843

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-acetylanilino)-4-oxonaphthalen-1-ylidene]naphthalene-2-sulfonamide?
The IUPAC name of N-[3-(4-acetylanilino)-4-oxonaphthalen-1-ylidene]naphthalene-2-sulfonamide (CID 174136542) is N-[3-(4-acetylanilino)-4-oxonaphthalen-1-ylidene]naphthalene-2-sulfonamide.
What is the SMILES notation for N-[3-(4-acetylanilino)-4-oxonaphthalen-1-ylidene]naphthalene-2-sulfonamide?
The canonical SMILES for N-[3-(4-acetylanilino)-4-oxonaphthalen-1-ylidene]naphthalene-2-sulfonamide is CC(=O)c1ccc(NC2=CC(=NS(=O)(=O)c3ccc4ccccc4c3)c3ccccc3C2=O)cc1.
What is the InChIKey of N-[3-(4-acetylanilino)-4-oxonaphthalen-1-ylidene]naphthalene-2-sulfonamide?
The InChIKey is NDQWVDXIXBEZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2O4S/c1-18(31)19-10-13-22(14-11-19)29-27-17-26(24-8-4-5-9-25(24)28(27)32)30-35(33,34)23-15-12-20-6-2-3-7-21(20)16-23/h2-17,29H,1H3.
What are the key properties of N-[3-(4-acetylanilino)-4-oxonaphthalen-1-ylidene]naphthalene-2-sulfonamide?
N-[3-(4-acetylanilino)-4-oxonaphthalen-1-ylidene]naphthalene-2-sulfonamide has a molecular weight of 480.55 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-acetylanilino)-4-oxonaphthalen-1-ylidene]naphthalene-2-sulfonamide is sourced from PubChem (CID 174136542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).