2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide

C20H22N4O6S2 — CID 100553935

IUPAC2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
SMILESCc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C)S(C)(=O)=O
InChIInChI=1S/C20H22N4O6S2/c1-12(2)23-16-8-6-14(9-18(16)31-20(23)26)21-19(25)11-22(32(4,29)30)17-10-15(24(27)28)7-5-13(17)3/h5-10,12H,11H2,1-4H3,(H,21,25)
InChIKeyOJDVFHGHIOTXFG-UHFFFAOYSA-N
MW478.55 g/mol
LogP3.27
Rot. Bonds7

About 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide

2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide (PubChem CID 100553935) has the molecular formula C20H22N4O6S2 and a molecular weight of 478.55 g/mol. Its IUPAC name is 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide.

Molecular Properties

Compound Name2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
PubChem CID100553935
Molecular FormulaC20H22N4O6S2
Molecular Weight478.55 g/mol
Exact Mass478.10
IUPAC Name2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
SMILESCc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C)S(C)(=O)=O
InChIInChI=1S/C20H22N4O6S2/c1-12(2)23-16-8-6-14(9-18(16)31-20(23)26)21-19(25)11-22(32(4,29)30)17-10-15(24(27)28)7-5-13(17)3/h5-10,12H,11H2,1-4H3,(H,21,25)
InChIKeyOJDVFHGHIOTXFG-UHFFFAOYSA-N
XLogP3.27
TPSA131.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
CID 100551860
N-(4-fluorophenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 53280872
N-(4-iodophenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 2199663
2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-propan-2-ylacetamide
CID 19061940
2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
CID 100552146
2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
CID 100550862
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
CID 100552733
(2R)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
CID 100546608
2-(N-methylsulfonyl-4-phenylmethoxyanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
CID 100552758
2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
CID 100550553
4-(2-methoxy-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide
CID 100559058
2-(2-methyl-N-methylsulfonylanilino)-N-(4-nitrophenyl)acetamide
CID 2874689

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide?
The IUPAC name of 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide (CID 100553935) is 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide.
What is the SMILES notation for 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide?
The canonical SMILES for 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide is Cc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C)S(C)(=O)=O.
What is the InChIKey of 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide?
The InChIKey is OJDVFHGHIOTXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O6S2/c1-12(2)23-16-8-6-14(9-18(16)31-20(23)26)21-19(25)11-22(32(4,29)30)17-10-15(24(27)28)7-5-13(17)3/h5-10,12H,11H2,1-4H3,(H,21,25).
What are the key properties of 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide?
2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide has a molecular weight of 478.55 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide is sourced from PubChem (CID 100553935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).