2-(4-methylphenyl)sulfonyl-N-(5-nitro-1,3-thiazol-2-yl)acetamide

C12H11N3O5S2 — CID 5226784

IUPAC2-(4-methylphenyl)sulfonyl-N-(5-nitro-1,3-thiazol-2-yl)acetamide
SMILESCc1ccc(S(=O)(=O)CC(=O)Nc2ncc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C12H11N3O5S2/c1-8-2-4-9(5-3-8)22(19,20)7-10(16)14-12-13-6-11(21-12)15(17)18/h2-6H,7H2,1H3,(H,13,14,16)
InChIKeyWHDMILGUFJOJNN-UHFFFAOYSA-N
MW341.37 g/mol
LogP1.77
Rot. Bonds5

About 2-(4-methylphenyl)sulfonyl-N-(5-nitro-1,3-thiazol-2-yl)acetamide

2-(4-methylphenyl)sulfonyl-N-(5-nitro-1,3-thiazol-2-yl)acetamide (PubChem CID 5226784) has the molecular formula C12H11N3O5S2 and a molecular weight of 341.37 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-N-(5-nitro-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-N-(5-nitro-1,3-thiazol-2-yl)acetamide
PubChem CID5226784
Molecular FormulaC12H11N3O5S2
Molecular Weight341.37 g/mol
Exact Mass341.01
IUPAC Name2-(4-methylphenyl)sulfonyl-N-(5-nitro-1,3-thiazol-2-yl)acetamide
SMILESCc1ccc(S(=O)(=O)CC(=O)Nc2ncc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C12H11N3O5S2/c1-8-2-4-9(5-3-8)22(19,20)7-10(16)14-12-13-6-11(21-12)15(17)18/h2-6H,7H2,1H3,(H,13,14,16)
InChIKeyWHDMILGUFJOJNN-UHFFFAOYSA-N
XLogP1.77
TPSA119.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Mls000757107
CID 324088
3-Benzenesulfonyl-N-(5-nitro-thiazol-2-yl)-propionamide
CID 6493257
3-(4-methylphenyl)sulfanyl-N-(1,3-thiazol-2-yl)propanamide
CID 7254594
N-(5-nitro-1,3-thiazol-2-yl)-3-phenylpropanamide
CID 2905052
3-[(4-methylphenyl)sulfonylamino]-N-(1,3-thiazol-2-yl)propanamide
CID 854185
3-(benzylsulfonyl)-N-(5-nitro-1,3-thiazol-2-yl)propanamide
CID 2973033
1-(4-methylphenyl)sulfonyl-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide
CID 3432300
2-Benzenesulfonyl-N-(5-nitro-thiazol-2-yl)-acetamide
CID 3160794
2-[(4-methylphenyl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 888720
3-cyclopentyl-2-(4-methylsulfonylphenyl)-N-(5-nitro-1,3-thiazol-2-yl)propanamide
CID 66560560
4-methylsulfonyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 162665100
3-(4-methylphenyl)sulfonyl-N-(1,3-thiazol-2-yl)propanamide
CID 759096

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyl-N-(5-nitro-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-N-(5-nitro-1,3-thiazol-2-yl)acetamide (CID 5226784) is 2-(4-methylphenyl)sulfonyl-N-(5-nitro-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-N-(5-nitro-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-N-(5-nitro-1,3-thiazol-2-yl)acetamide is Cc1ccc(S(=O)(=O)CC(=O)Nc2ncc([N+](=O)[O-])s2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-N-(5-nitro-1,3-thiazol-2-yl)acetamide?
The InChIKey is WHDMILGUFJOJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O5S2/c1-8-2-4-9(5-3-8)22(19,20)7-10(16)14-12-13-6-11(21-12)15(17)18/h2-6H,7H2,1H3,(H,13,14,16).
What are the key properties of 2-(4-methylphenyl)sulfonyl-N-(5-nitro-1,3-thiazol-2-yl)acetamide?
2-(4-methylphenyl)sulfonyl-N-(5-nitro-1,3-thiazol-2-yl)acetamide has a molecular weight of 341.37 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-N-(5-nitro-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 5226784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).