4-methylsulfonyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide

C11H9N3O5S2 — CID 162665100

IUPAC4-methylsulfonyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide
SMILESCS(=O)(=O)c1ccc(C(=O)Nc2ncc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C11H9N3O5S2/c1-21(18,19)8-4-2-7(3-5-8)10(15)13-11-12-6-9(20-11)14(16)17/h2-6H,1H3,(H,12,13,15)
InChIKeySYCQCYXDLYYSNW-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.71
Rot. Bonds4

About 4-methylsulfonyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide

4-methylsulfonyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide (PubChem CID 162665100) has the molecular formula C11H9N3O5S2 and a molecular weight of 327.34 g/mol. Its IUPAC name is 4-methylsulfonyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-methylsulfonyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide
PubChem CID162665100
Molecular FormulaC11H9N3O5S2
Molecular Weight327.34 g/mol
Exact Mass327.00
IUPAC Name4-methylsulfonyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide
SMILESCS(=O)(=O)c1ccc(C(=O)Nc2ncc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C11H9N3O5S2/c1-21(18,19)8-4-2-7(3-5-8)10(15)13-11-12-6-9(20-11)14(16)17/h2-6H,1H3,(H,12,13,15)
InChIKeySYCQCYXDLYYSNW-UHFFFAOYSA-N
XLogP1.71
TPSA119.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.71
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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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide?
The IUPAC name of 4-methylsulfonyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide (CID 162665100) is 4-methylsulfonyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 4-methylsulfonyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 4-methylsulfonyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide is CS(=O)(=O)c1ccc(C(=O)Nc2ncc([N+](=O)[O-])s2)cc1.
What is the InChIKey of 4-methylsulfonyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide?
The InChIKey is SYCQCYXDLYYSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O5S2/c1-21(18,19)8-4-2-7(3-5-8)10(15)13-11-12-6-9(20-11)14(16)17/h2-6H,1H3,(H,12,13,15).
What are the key properties of 4-methylsulfonyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide?
4-methylsulfonyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide has a molecular weight of 327.34 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 162665100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).