3-(benzenesulfonyl)-N-(5-nitro-1,3-thiazol-2-yl)propanamide

C12H11N3O5S2 — CID 6493257

IUPAC3-(benzenesulfonyl)-N-(5-nitro-1,3-thiazol-2-yl)propanamide
SMILESO=C(CCS(=O)(=O)c1ccccc1)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C12H11N3O5S2/c16-10(14-12-13-8-11(21-12)15(17)18)6-7-22(19,20)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,13,14,16)
InChIKeyYWGCODBJPUZBRI-UHFFFAOYSA-N
MW341.37 g/mol
LogP1.85
Rot. Bonds6

About 3-(benzenesulfonyl)-N-(5-nitro-1,3-thiazol-2-yl)propanamide

3-(benzenesulfonyl)-N-(5-nitro-1,3-thiazol-2-yl)propanamide (PubChem CID 6493257) has the molecular formula C12H11N3O5S2 and a molecular weight of 341.37 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-(5-nitro-1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-(5-nitro-1,3-thiazol-2-yl)propanamide
PubChem CID6493257
Molecular FormulaC12H11N3O5S2
Molecular Weight341.37 g/mol
Exact Mass341.01
IUPAC Name3-(benzenesulfonyl)-N-(5-nitro-1,3-thiazol-2-yl)propanamide
SMILESO=C(CCS(=O)(=O)c1ccccc1)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C12H11N3O5S2/c16-10(14-12-13-8-11(21-12)15(17)18)6-7-22(19,20)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,13,14,16)
InChIKeyYWGCODBJPUZBRI-UHFFFAOYSA-N
XLogP1.85
TPSA119.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.85
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

2-(benzenesulfonyl)-N-(1,3-thiazol-2-yl)acetamide
CID 2991996
3-(benzylsulfonyl)-N-(5-nitro-1,3-thiazol-2-yl)propanamide
CID 2973033
2-(benzenesulfonamido)-N-(1,3-thiazol-2-yl)propanamide
CID 2998088
3-(benzenesulfonyl)-N-(1,3-thiazol-2-yl)propanamide
CID 3163449
N-(5-Nitro-thiazol-2-yl)-2-(toluene-4-sulfonyl)-acetamide
CID 5226784
2-((4-fluorophenyl)sulfonyl)-N-(thiazol-2-yl)acetamide
CID 7254486
2-(benzenesulfonamido)-4-methylsulfanyl-N-(1,3-thiazol-2-yl)butanamide
CID 16305061
2-Benzenesulfonyl-N-(5-nitro-thiazol-2-yl)-acetamide
CID 3160794
3-phenylsulfanyl-N-(1,3-thiazol-2-yl)propanamide
CID 1252000
N-(5-((4-nitrophenyl)sulfonyl)thiazol-2-yl)pentanamide
CID 2056033
3-(benzylsulfonyl)-N-(1,3-thiazol-2-yl)propanamide
CID 6488978
(2S)-2-(benzenesulfonamido)-N-(1,3-thiazol-2-yl)propanamide
CID 7126280

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-(5-nitro-1,3-thiazol-2-yl)propanamide?
The IUPAC name of 3-(benzenesulfonyl)-N-(5-nitro-1,3-thiazol-2-yl)propanamide (CID 6493257) is 3-(benzenesulfonyl)-N-(5-nitro-1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N-(5-nitro-1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 3-(benzenesulfonyl)-N-(5-nitro-1,3-thiazol-2-yl)propanamide is O=C(CCS(=O)(=O)c1ccccc1)Nc1ncc([N+](=O)[O-])s1.
What is the InChIKey of 3-(benzenesulfonyl)-N-(5-nitro-1,3-thiazol-2-yl)propanamide?
The InChIKey is YWGCODBJPUZBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O5S2/c16-10(14-12-13-8-11(21-12)15(17)18)6-7-22(19,20)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,13,14,16).
What are the key properties of 3-(benzenesulfonyl)-N-(5-nitro-1,3-thiazol-2-yl)propanamide?
3-(benzenesulfonyl)-N-(5-nitro-1,3-thiazol-2-yl)propanamide has a molecular weight of 341.37 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-(5-nitro-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 6493257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).