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

C26H24N2O5S2 — CID 2398579

IUPACN-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-tert-butylbenzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)N=C2C=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)cc1
InChIInChI=1S/C26H24N2O5S2/c1-26(2,3)18-13-15-20(16-14-18)35(32,33)27-23-17-24(25(29)22-12-8-7-11-21(22)23)28-34(30,31)19-9-5-4-6-10-19/h4-17,28H,1-3H3
InChIKeyPHBQIHQMSMVNCI-UHFFFAOYSA-N
MW508.62 g/mol
LogP4.22
Rot. Bonds5

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

N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-tert-butylbenzenesulfonamide (PubChem CID 2398579) has the molecular formula C26H24N2O5S2 and a molecular weight of 508.62 g/mol. Its IUPAC name is N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-tert-butylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-tert-butylbenzenesulfonamide
PubChem CID2398579
Molecular FormulaC26H24N2O5S2
Molecular Weight508.62 g/mol
Exact Mass508.11
IUPAC NameN-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-tert-butylbenzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)N=C2C=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)cc1
InChIInChI=1S/C26H24N2O5S2/c1-26(2,3)18-13-15-20(16-14-18)35(32,33)27-23-17-24(25(29)22-12-8-7-11-21(22)23)28-34(30,31)19-9-5-4-6-10-19/h4-17,28H,1-3H3
InChIKeyPHBQIHQMSMVNCI-UHFFFAOYSA-N
XLogP4.22
TPSA109.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 54.22
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-(3-bromo-4-oxonaphthalen-1-ylidene)-4-tert-butylbenzenesulfonamide
CID 40910756
N-[(4E)-3,4-bis(benzenesulfonylimino)-6-[(4-methylphenyl)sulfonylamino]cyclohexa-1,5-dien-1-yl]-4-methylbenzenesulfonamide
CID 21240674
(NZ)-N-(3-anilino-4-oxonaphthalen-1-ylidene)-4-ethylbenzenesulfonamide
CID 5450080
N-[(6Z)-6-(benzenesulfonylimino)-3-oxocyclohexa-1,4-dien-1-yl]benzenesulfonamide
CID 134936394
4-[(Z)-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid
CID 6768805
N-[3-(2,5-dichloroanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide
CID 40910726
4-[(Z)-[3-(3,4-dimethylanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid
CID 6768812
4-ethyl-N-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide
CID 3332874
N-[3-(4-methoxyanilino)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide
CID 3258439
N-[3-(2,5-dichloroanilino)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide
CID 992594
(NE)-4-fluoro-N-[3-(3-methylanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide
CID 22524938
4-methyl-N-[3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-ylidene]benzenesulfonamide
CID 561333

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-tert-butylbenzenesulfonamide?
The IUPAC name of N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-tert-butylbenzenesulfonamide (CID 2398579) is N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-tert-butylbenzenesulfonamide.
What is the SMILES notation for N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-tert-butylbenzenesulfonamide?
The canonical SMILES for N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-tert-butylbenzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)N=C2C=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)cc1.
What is the InChIKey of N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-tert-butylbenzenesulfonamide?
The InChIKey is PHBQIHQMSMVNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O5S2/c1-26(2,3)18-13-15-20(16-14-18)35(32,33)27-23-17-24(25(29)22-12-8-7-11-21(22)23)28-34(30,31)19-9-5-4-6-10-19/h4-17,28H,1-3H3.
What are the key properties of N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-tert-butylbenzenesulfonamide?
N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-tert-butylbenzenesulfonamide has a molecular weight of 508.62 g/mol, XLogP of 4.22, 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-tert-butylbenzenesulfonamide is sourced from PubChem (CID 2398579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).