4-[(2-acetyl-4-nitro-3-oxoinden-1-ylidene)amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide

C23H19N5O6S — CID 11836219

IUPAC4-[(2-acetyl-4-nitro-3-oxoinden-1-ylidene)amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
SMILESCC(=O)C1C(=O)c2c(cccc2[N+](=O)[O-])/C1=N\c1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C23H19N5O6S/c1-12-11-13(2)25-23(24-12)27-35(33,34)16-9-7-15(8-10-16)26-21-17-5-4-6-18(28(31)32)20(17)22(30)19(21)14(3)29/h4-11,19H,1-3H3,(H,24,25,27)/b26-21+
InChIKeyKCUDZKPOFHIEIZ-YYADALCUSA-N
MW493.50 g/mol
LogP3.32
Rot. Bonds6

About 4-[(2-acetyl-4-nitro-3-oxoinden-1-ylidene)amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide

4-[(2-acetyl-4-nitro-3-oxoinden-1-ylidene)amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide (PubChem CID 11836219) has the molecular formula C23H19N5O6S and a molecular weight of 493.50 g/mol. Its IUPAC name is 4-[(2-acetyl-4-nitro-3-oxoinden-1-ylidene)amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(2-acetyl-4-nitro-3-oxoinden-1-ylidene)amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
PubChem CID11836219
Molecular FormulaC23H19N5O6S
Molecular Weight493.50 g/mol
Exact Mass493.11
IUPAC Name4-[(2-acetyl-4-nitro-3-oxoinden-1-ylidene)amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
SMILESCC(=O)C1C(=O)c2c(cccc2[N+](=O)[O-])/C1=N\c1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C23H19N5O6S/c1-12-11-13(2)25-23(24-12)27-35(33,34)16-9-7-15(8-10-16)26-21-17-5-4-6-18(28(31)32)20(17)22(30)19(21)14(3)29/h4-11,19H,1-3H3,(H,24,25,27)/b26-21+
InChIKeyKCUDZKPOFHIEIZ-YYADALCUSA-N
XLogP3.32
TPSA161.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.50
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-acetyl-3-(3-acetylphenyl)imino-7-nitroinden-1-one
CID 2835702
2-acetyl-3-[4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]phenyl]imino-7-nitroinden-1-one
CID 2835737
2-acetyl-3-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]imino-7-nitroinden-1-one
CID 2835728
(2S)-2-acetyl-4-nitroindene-1,3-dione
CID 98043074
(2R)-2-acetyl-3-(2-ethylphenyl)imino-4-nitroinden-1-one
CID 98236510
4-[(1-acetyl-5-methyl-2-oxoindol-3-ylidene)amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CID 91253944
2-N,6-N-bis[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]pyridine-2,6-dicarboxamide
CID 4054283
1-N,2-N-bis[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzene-1,2-dicarboxamide
CID 4549702
4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;sulfuric acid
CID 21393658
N-(4,6-dimethylpyrimidin-2-yl)-4-(1-hydroxyethyl)benzenesulfonamide
CID 43507234
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19557989
N-(4,6-dimethylpyrimidin-2-yl)-4-methoxybenzenesulfonamide
CID 717519

Frequently Asked Questions

What is the IUPAC name of 4-[(2-acetyl-4-nitro-3-oxoinden-1-ylidene)amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
The IUPAC name of 4-[(2-acetyl-4-nitro-3-oxoinden-1-ylidene)amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide (CID 11836219) is 4-[(2-acetyl-4-nitro-3-oxoinden-1-ylidene)amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[(2-acetyl-4-nitro-3-oxoinden-1-ylidene)amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[(2-acetyl-4-nitro-3-oxoinden-1-ylidene)amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide is CC(=O)C1C(=O)c2c(cccc2[N+](=O)[O-])/C1=N\c1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1.
What is the InChIKey of 4-[(2-acetyl-4-nitro-3-oxoinden-1-ylidene)amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
The InChIKey is KCUDZKPOFHIEIZ-YYADALCUSA-N. The full InChI is InChI=1S/C23H19N5O6S/c1-12-11-13(2)25-23(24-12)27-35(33,34)16-9-7-15(8-10-16)26-21-17-5-4-6-18(28(31)32)20(17)22(30)19(21)14(3)29/h4-11,19H,1-3H3,(H,24,25,27)/b26-21+.
What are the key properties of 4-[(2-acetyl-4-nitro-3-oxoinden-1-ylidene)amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
4-[(2-acetyl-4-nitro-3-oxoinden-1-ylidene)amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide has a molecular weight of 493.50 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-acetyl-4-nitro-3-oxoinden-1-ylidene)amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide is sourced from PubChem (CID 11836219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).