[3-(benzenesulfonylimino)-4-oxonaphthalen-1-yl]-(4-propan-2-ylphenyl)sulfonylazanide

C25H21N2O5S2- — CID 2398561

IUPAC[3-(benzenesulfonylimino)-4-oxonaphthalen-1-yl]-(4-propan-2-ylphenyl)sulfonylazanide
SMILESCC(C)c1ccc(S(=O)(=O)[N-]C2=CC(=NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)cc1
InChIInChI=1S/C25H21N2O5S2/c1-17(2)18-12-14-20(15-13-18)34(31,32)26-23-16-24(25(28)22-11-7-6-10-21(22)23)27-33(29,30)19-8-4-3-5-9-19/h3-17H,1-2H3/q-1
InChIKeyZZWGLJADUQTKGE-UHFFFAOYSA-N
MW493.59 g/mol
LogP4.94
Rot. Bonds6

About [3-(benzenesulfonylimino)-4-oxonaphthalen-1-yl]-(4-propan-2-ylphenyl)sulfonylazanide

[3-(benzenesulfonylimino)-4-oxonaphthalen-1-yl]-(4-propan-2-ylphenyl)sulfonylazanide (PubChem CID 2398561) has the molecular formula C25H21N2O5S2- and a molecular weight of 493.59 g/mol. Its IUPAC name is [3-(benzenesulfonylimino)-4-oxonaphthalen-1-yl]-(4-propan-2-ylphenyl)sulfonylazanide.

Molecular Properties

Compound Name[3-(benzenesulfonylimino)-4-oxonaphthalen-1-yl]-(4-propan-2-ylphenyl)sulfonylazanide
PubChem CID2398561
Molecular FormulaC25H21N2O5S2-
Molecular Weight493.59 g/mol
Exact Mass493.09
IUPAC Name[3-(benzenesulfonylimino)-4-oxonaphthalen-1-yl]-(4-propan-2-ylphenyl)sulfonylazanide
SMILESCC(C)c1ccc(S(=O)(=O)[N-]C2=CC(=NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)cc1
InChIInChI=1S/C25H21N2O5S2/c1-17(2)18-12-14-20(15-13-18)34(31,32)26-23-16-24(25(28)22-11-7-6-10-21(22)23)27-33(29,30)19-8-4-3-5-9-19/h3-17H,1-2H3/q-1
InChIKeyZZWGLJADUQTKGE-UHFFFAOYSA-N
XLogP4.94
TPSA111.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-ylidene]benzenesulfonamide
CID 561333
N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-tert-butylbenzenesulfonamide
CID 2398579
2-[(4Z)-4-(benzenesulfonylimino)-1-oxonaphthalen-2-yl]sulfanylacetic acid
CID 6768788
N-(3-benzylsulfanyl-4-oxonaphthalen-1-ylidene)-4-methylbenzenesulfonamide
CID 40862364
N-(3-bromo-4-oxonaphthalen-1-ylidene)-4-tert-butylbenzenesulfonamide
CID 40910756
N-[3,5-bis(benzenesulfonyl)-4-oxocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide
CID 3400464
(NE)-N-[(1Z)-1-(benzenesulfonylimino)naphthalen-2-ylidene]benzenesulfonamide
CID 134925733
2-[(4Z)-4-(4-methylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid
CID 6768784
4-methyl-N-[4-oxo-3-[(E)-(1-oxonaphthalen-2-ylidene)amino]oxynaphthalen-1-ylidene]benzenesulfonamide
CID 98158792
(NZ)-N-(3-amino-4-oxonaphthalen-1-ylidene)-4-bromobenzenesulfonamide
CID 5497654
(NZ)-N-(2-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 6324713
(NZ)-N-(3-anilino-4-oxonaphthalen-1-ylidene)-4-ethylbenzenesulfonamide
CID 5450080

Frequently Asked Questions

What is the IUPAC name of [3-(benzenesulfonylimino)-4-oxonaphthalen-1-yl]-(4-propan-2-ylphenyl)sulfonylazanide?
The IUPAC name of [3-(benzenesulfonylimino)-4-oxonaphthalen-1-yl]-(4-propan-2-ylphenyl)sulfonylazanide (CID 2398561) is [3-(benzenesulfonylimino)-4-oxonaphthalen-1-yl]-(4-propan-2-ylphenyl)sulfonylazanide.
What is the SMILES notation for [3-(benzenesulfonylimino)-4-oxonaphthalen-1-yl]-(4-propan-2-ylphenyl)sulfonylazanide?
The canonical SMILES for [3-(benzenesulfonylimino)-4-oxonaphthalen-1-yl]-(4-propan-2-ylphenyl)sulfonylazanide is CC(C)c1ccc(S(=O)(=O)[N-]C2=CC(=NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)cc1.
What is the InChIKey of [3-(benzenesulfonylimino)-4-oxonaphthalen-1-yl]-(4-propan-2-ylphenyl)sulfonylazanide?
The InChIKey is ZZWGLJADUQTKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N2O5S2/c1-17(2)18-12-14-20(15-13-18)34(31,32)26-23-16-24(25(28)22-11-7-6-10-21(22)23)27-33(29,30)19-8-4-3-5-9-19/h3-17H,1-2H3/q-1.
What are the key properties of [3-(benzenesulfonylimino)-4-oxonaphthalen-1-yl]-(4-propan-2-ylphenyl)sulfonylazanide?
[3-(benzenesulfonylimino)-4-oxonaphthalen-1-yl]-(4-propan-2-ylphenyl)sulfonylazanide has a molecular weight of 493.59 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzenesulfonylimino)-4-oxonaphthalen-1-yl]-(4-propan-2-ylphenyl)sulfonylazanide is sourced from PubChem (CID 2398561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).