[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate

C18H21FN4O7S — CID 27937906

IUPAC[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2F)n(C)c1
InChIInChI=1S/C18H21FN4O7S/c1-4-22(5-2)31(28,29)13-9-16(21(3)10-13)18(25)30-11-17(24)20-15-8-12(23(26)27)6-7-14(15)19/h6-10H,4-5,11H2,1-3H3,(H,20,24)
InChIKeyKVFGISJAPQKRIX-UHFFFAOYSA-N
MW456.45 g/mol
LogP1.90
Rot. Bonds9

About [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate

[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate (PubChem CID 27937906) has the molecular formula C18H21FN4O7S and a molecular weight of 456.45 g/mol. Its IUPAC name is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
PubChem CID27937906
Molecular FormulaC18H21FN4O7S
Molecular Weight456.45 g/mol
Exact Mass456.11
IUPAC Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2F)n(C)c1
InChIInChI=1S/C18H21FN4O7S/c1-4-22(5-2)31(28,29)13-9-16(21(3)10-13)18(25)30-11-17(24)20-15-8-12(23(26)27)6-7-14(15)19/h6-10H,4-5,11H2,1-3H3,(H,20,24)
InChIKeyKVFGISJAPQKRIX-UHFFFAOYSA-N
XLogP1.90
TPSA140.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 51.90
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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Related Compounds

[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 2557753
[2-(2-fluoroanilino)-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18102899
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506674
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 9064816
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2518378
[2-[5-(diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7284489
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631379
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-ethoxybenzoate
CID 8607719
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-methylpentanoate
CID 5236524
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate
CID 7651396
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7793021
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (E)-but-2-enoate
CID 2508455

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate (CID 27937906) is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate is CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2F)n(C)c1.
What is the InChIKey of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate?
The InChIKey is KVFGISJAPQKRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O7S/c1-4-22(5-2)31(28,29)13-9-16(21(3)10-13)18(25)30-11-17(24)20-15-8-12(23(26)27)6-7-14(15)19/h6-10H,4-5,11H2,1-3H3,(H,20,24).
What are the key properties of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate?
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate has a molecular weight of 456.45 g/mol, XLogP of 1.90, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 27937906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).