N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[(3-methyl-1,4-dioxonaphthalen-2-ylidene)amino]benzenesulfonamide

C22H19N3O5S — CID 123769723

IUPACN-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[(3-methyl-1,4-dioxonaphthalen-2-ylidene)amino]benzenesulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccc(/N=C3/C(=O)c4ccccc4C(=O)C3C)cc2)c1C
InChIInChI=1S/C22H19N3O5S/c1-12-14(3)24-30-22(12)25-31(28,29)16-10-8-15(9-11-16)23-19-13(2)20(26)17-6-4-5-7-18(17)21(19)27/h4-11,13,25H,1-3H3/b23-19+
InChIKeyNPFLDRMKLZZBHH-FCDQGJHFSA-N
MW437.48 g/mol
LogP3.88
Rot. Bonds4

About N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[(3-methyl-1,4-dioxonaphthalen-2-ylidene)amino]benzenesulfonamide

N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[(3-methyl-1,4-dioxonaphthalen-2-ylidene)amino]benzenesulfonamide (PubChem CID 123769723) has the molecular formula C22H19N3O5S and a molecular weight of 437.48 g/mol. Its IUPAC name is N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[(3-methyl-1,4-dioxonaphthalen-2-ylidene)amino]benzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[(3-methyl-1,4-dioxonaphthalen-2-ylidene)amino]benzenesulfonamide
PubChem CID123769723
Molecular FormulaC22H19N3O5S
Molecular Weight437.48 g/mol
Exact Mass437.10
IUPAC NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[(3-methyl-1,4-dioxonaphthalen-2-ylidene)amino]benzenesulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccc(/N=C3/C(=O)c4ccccc4C(=O)C3C)cc2)c1C
InChIInChI=1S/C22H19N3O5S/c1-12-14(3)24-30-22(12)25-31(28,29)16-10-8-15(9-11-16)23-19-13(2)20(26)17-6-4-5-7-18(17)21(19)27/h4-11,13,25H,1-3H3/b23-19+
InChIKeyNPFLDRMKLZZBHH-FCDQGJHFSA-N
XLogP3.88
TPSA118.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(5-methoxypyrimidin-2-yl)-4-[(3-methyl-1,4-dioxonaphthalen-2-ylidene)amino]benzenesulfonamide
CID 91447062
N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-propan-2-ylbenzenesulfonamide
CID 3765964
4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 5344
N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-hydroxybenzenesulfonamide
CID 10015852
4-(1-aminoethyl)-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 65488716
4-(dimethylamino)-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 14973488
N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-(trifluoromethyl)benzenesulfonamide
CID 18617399
N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzenesulfonamide
CID 135921045
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-(4-methylphenyl)benzenesulfonamide
CID 10521258
(2S)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 1182489
4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-methylbenzenesulfonamide
CID 65487179
4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide;3-phenyldiazenylpyridine-2,6-diamine
CID 56843144

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[(3-methyl-1,4-dioxonaphthalen-2-ylidene)amino]benzenesulfonamide?
The IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[(3-methyl-1,4-dioxonaphthalen-2-ylidene)amino]benzenesulfonamide (CID 123769723) is N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[(3-methyl-1,4-dioxonaphthalen-2-ylidene)amino]benzenesulfonamide.
What is the SMILES notation for N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[(3-methyl-1,4-dioxonaphthalen-2-ylidene)amino]benzenesulfonamide?
The canonical SMILES for N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[(3-methyl-1,4-dioxonaphthalen-2-ylidene)amino]benzenesulfonamide is Cc1noc(NS(=O)(=O)c2ccc(/N=C3/C(=O)c4ccccc4C(=O)C3C)cc2)c1C.
What is the InChIKey of N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[(3-methyl-1,4-dioxonaphthalen-2-ylidene)amino]benzenesulfonamide?
The InChIKey is NPFLDRMKLZZBHH-FCDQGJHFSA-N. The full InChI is InChI=1S/C22H19N3O5S/c1-12-14(3)24-30-22(12)25-31(28,29)16-10-8-15(9-11-16)23-19-13(2)20(26)17-6-4-5-7-18(17)21(19)27/h4-11,13,25H,1-3H3/b23-19+.
What are the key properties of N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[(3-methyl-1,4-dioxonaphthalen-2-ylidene)amino]benzenesulfonamide?
N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[(3-methyl-1,4-dioxonaphthalen-2-ylidene)amino]benzenesulfonamide has a molecular weight of 437.48 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[(3-methyl-1,4-dioxonaphthalen-2-ylidene)amino]benzenesulfonamide is sourced from PubChem (CID 123769723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).