[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate

C18H15N3O7S2 — CID 46806815

IUPAC[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
SMILESCC(OC(=O)c1cc2cc([N+](=O)[O-])ccc2s1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C18H15N3O7S2/c1-10(17(22)20-12-2-5-14(6-3-12)30(19,26)27)28-18(23)16-9-11-8-13(21(24)25)4-7-15(11)29-16/h2-10H,1H3,(H,20,22)(H2,19,26,27)
InChIKeyVLUWPZQBVGSJRG-UHFFFAOYSA-N
MW449.47 g/mol
LogP2.64
Rot. Bonds6

About [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate

[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate (PubChem CID 46806815) has the molecular formula C18H15N3O7S2 and a molecular weight of 449.47 g/mol. Its IUPAC name is [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
PubChem CID46806815
Molecular FormulaC18H15N3O7S2
Molecular Weight449.47 g/mol
Exact Mass449.04
IUPAC Name[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
SMILESCC(OC(=O)c1cc2cc([N+](=O)[O-])ccc2s1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C18H15N3O7S2/c1-10(17(22)20-12-2-5-14(6-3-12)30(19,26)27)28-18(23)16-9-11-8-13(21(24)25)4-7-15(11)29-16/h2-10H,1H3,(H,20,22)(H2,19,26,27)
InChIKeyVLUWPZQBVGSJRG-UHFFFAOYSA-N
XLogP2.64
TPSA158.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 52.64
H-Bond Donors ≤ 52
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

[1-(4-acetylanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 43024370
[1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 46621344
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 8732015
[1-(3-methylanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 46806818
[1-(3-nitroanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 46818314
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 8732145
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 8732071
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 8732127
[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 1-benzothiophene-2-carboxylate
CID 43030538
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7238843
2-(4-nitrophenoxy)-N-(4-sulfamoylphenyl)propanamide
CID 4951220
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 8508133

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate?
The IUPAC name of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate (CID 46806815) is [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate is CC(OC(=O)c1cc2cc([N+](=O)[O-])ccc2s1)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate?
The InChIKey is VLUWPZQBVGSJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O7S2/c1-10(17(22)20-12-2-5-14(6-3-12)30(19,26)27)28-18(23)16-9-11-8-13(21(24)25)4-7-15(11)29-16/h2-10H,1H3,(H,20,22)(H2,19,26,27).
What are the key properties of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate?
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate has a molecular weight of 449.47 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 46806815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).