2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(Z)-3,3-dimethylbutan-2-ylideneamino]acetamide

C20H24N4O5S — CID 6107533

IUPAC2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(Z)-3,3-dimethylbutan-2-ylideneamino]acetamide
SMILESC/C(=N/NC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)C(C)(C)C
InChIInChI=1S/C20H24N4O5S/c1-15(20(2,3)4)21-22-19(25)14-23(16-10-12-17(13-11-16)24(26)27)30(28,29)18-8-6-5-7-9-18/h5-13H,14H2,1-4H3,(H,22,25)/b21-15-
InChIKeyALMNXRBSKBFUBW-QNGOZBTKSA-N
MW432.50 g/mol
LogP3.33
Rot. Bonds7

About 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(Z)-3,3-dimethylbutan-2-ylideneamino]acetamide

2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(Z)-3,3-dimethylbutan-2-ylideneamino]acetamide (PubChem CID 6107533) has the molecular formula C20H24N4O5S and a molecular weight of 432.50 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(Z)-3,3-dimethylbutan-2-ylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(Z)-3,3-dimethylbutan-2-ylideneamino]acetamide
PubChem CID6107533
Molecular FormulaC20H24N4O5S
Molecular Weight432.50 g/mol
Exact Mass432.15
IUPAC Name2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(Z)-3,3-dimethylbutan-2-ylideneamino]acetamide
SMILESC/C(=N/NC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)C(C)(C)C
InChIInChI=1S/C20H24N4O5S/c1-15(20(2,3)4)21-22-19(25)14-23(16-10-12-17(13-11-16)24(26)27)30(28,29)18-8-6-5-7-9-18/h5-13H,14H2,1-4H3,(H,22,25)/b21-15-
InChIKeyALMNXRBSKBFUBW-QNGOZBTKSA-N
XLogP3.33
TPSA121.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]acetamide
CID 126033834
N-(2-hydrazinyl-2-oxoethyl)-N-(4-nitrophenyl)benzenesulfonamide
CID 91671587
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]acetamide
CID 126148217
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-cyclopentylacetamide
CID 2883874
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(2R)-butan-2-yl]acetamide
CID 7439020
N-[(E)-3,3-dimethylbutan-2-ylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 5341471
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(1-phenylpropyl)acetamide
CID 43902172
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(2,4,6-trimethylphenyl)acetamide
CID 2943131
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(4-methylphenyl)methyl]acetamide
CID 2896431
2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-(3,3-dimethylbutan-2-ylideneamino)acetamide
CID 5195720
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 41066343
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 30209824

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(Z)-3,3-dimethylbutan-2-ylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(Z)-3,3-dimethylbutan-2-ylideneamino]acetamide (CID 6107533) is 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(Z)-3,3-dimethylbutan-2-ylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(Z)-3,3-dimethylbutan-2-ylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(Z)-3,3-dimethylbutan-2-ylideneamino]acetamide is C/C(=N/NC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)C(C)(C)C.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(Z)-3,3-dimethylbutan-2-ylideneamino]acetamide?
The InChIKey is ALMNXRBSKBFUBW-QNGOZBTKSA-N. The full InChI is InChI=1S/C20H24N4O5S/c1-15(20(2,3)4)21-22-19(25)14-23(16-10-12-17(13-11-16)24(26)27)30(28,29)18-8-6-5-7-9-18/h5-13H,14H2,1-4H3,(H,22,25)/b21-15-.
What are the key properties of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(Z)-3,3-dimethylbutan-2-ylideneamino]acetamide?
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(Z)-3,3-dimethylbutan-2-ylideneamino]acetamide has a molecular weight of 432.50 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(Z)-3,3-dimethylbutan-2-ylideneamino]acetamide is sourced from PubChem (CID 6107533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).