N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-2-phenoxypropanamide

C18H15N3O6S2 — CID 2905634

IUPACN-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-2-phenoxypropanamide
SMILESCC(Oc1ccccc1)C(=O)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C18H15N3O6S2/c1-12(27-14-5-3-2-4-6-14)17(22)20-18-19-11-16(28-18)29(25,26)15-9-7-13(8-10-15)21(23)24/h2-12H,1H3,(H,19,20,22)
InChIKeyGQGAGOBYWUTPNY-UHFFFAOYSA-N
MW433.47 g/mol
LogP3.29
Rot. Bonds7

About N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-2-phenoxypropanamide

N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-2-phenoxypropanamide (PubChem CID 2905634) has the molecular formula C18H15N3O6S2 and a molecular weight of 433.47 g/mol. Its IUPAC name is N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-2-phenoxypropanamide.

Molecular Properties

Compound NameN-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-2-phenoxypropanamide
PubChem CID2905634
Molecular FormulaC18H15N3O6S2
Molecular Weight433.47 g/mol
Exact Mass433.04
IUPAC NameN-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-2-phenoxypropanamide
SMILESCC(Oc1ccccc1)C(=O)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C18H15N3O6S2/c1-12(27-14-5-3-2-4-6-14)17(22)20-18-19-11-16(28-18)29(25,26)15-9-7-13(8-10-15)21(23)24/h2-12H,1H3,(H,19,20,22)
InChIKeyGQGAGOBYWUTPNY-UHFFFAOYSA-N
XLogP3.29
TPSA128.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 53.29
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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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-2-phenoxypropanamide?
The IUPAC name of N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-2-phenoxypropanamide (CID 2905634) is N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-2-phenoxypropanamide.
What is the SMILES notation for N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-2-phenoxypropanamide?
The canonical SMILES for N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-2-phenoxypropanamide is CC(Oc1ccccc1)C(=O)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-2-phenoxypropanamide?
The InChIKey is GQGAGOBYWUTPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O6S2/c1-12(27-14-5-3-2-4-6-14)17(22)20-18-19-11-16(28-18)29(25,26)15-9-7-13(8-10-15)21(23)24/h2-12H,1H3,(H,19,20,22).
What are the key properties of N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-2-phenoxypropanamide?
N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-2-phenoxypropanamide has a molecular weight of 433.47 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-2-phenoxypropanamide is sourced from PubChem (CID 2905634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).