3-(N-(4-chloro-3-nitrophenyl)sulfonyl-4-fluoroanilino)propanamide

C15H13ClFN3O5S — CID 86886982

IUPAC3-(N-(4-chloro-3-nitrophenyl)sulfonyl-4-fluoroanilino)propanamide
SMILESNC(=O)CCN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H13ClFN3O5S/c16-13-6-5-12(9-14(13)20(22)23)26(24,25)19(8-7-15(18)21)11-3-1-10(17)2-4-11/h1-6,9H,7-8H2,(H2,18,21)
InChIKeyJBKJQSWUZYKVAU-UHFFFAOYSA-N
MW401.80 g/mol
LogP2.46
Rot. Bonds7

About 3-(N-(4-chloro-3-nitrophenyl)sulfonyl-4-fluoroanilino)propanamide

3-(N-(4-chloro-3-nitrophenyl)sulfonyl-4-fluoroanilino)propanamide (PubChem CID 86886982) has the molecular formula C15H13ClFN3O5S and a molecular weight of 401.80 g/mol. Its IUPAC name is 3-(N-(4-chloro-3-nitrophenyl)sulfonyl-4-fluoroanilino)propanamide.

Molecular Properties

Compound Name3-(N-(4-chloro-3-nitrophenyl)sulfonyl-4-fluoroanilino)propanamide
PubChem CID86886982
Molecular FormulaC15H13ClFN3O5S
Molecular Weight401.80 g/mol
Exact Mass401.02
IUPAC Name3-(N-(4-chloro-3-nitrophenyl)sulfonyl-4-fluoroanilino)propanamide
SMILESNC(=O)CCN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H13ClFN3O5S/c16-13-6-5-12(9-14(13)20(22)23)26(24,25)19(8-7-15(18)21)11-3-1-10(17)2-4-11/h1-6,9H,7-8H2,(H2,18,21)
InChIKeyJBKJQSWUZYKVAU-UHFFFAOYSA-N
XLogP2.46
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.80
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-(N-(3-chloro-4-methyl-5-nitrophenyl)sulfonylanilino)propanamide
CID 38893102
2-(N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-(3,5-difluorophenyl)acetamide
CID 24581492
4-chloro-N-ethyl-3-nitro-N-phenylbenzenesulfonamide
CID 5019418
3-(N-(3,5-difluorophenyl)sulfonylanilino)propanamide
CID 38893186
4-chloro-N-(4-chlorophenyl)-3-nitro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 5049913
4-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)butanoic acid
CID 50894193
2-(4-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 50890619
3-(4-chloro-N-(4-fluorophenyl)sulfonyl-3-methylanilino)propanoic acid
CID 50895710
3-(N-(2,5-dimethylfuran-3-yl)sulfonyl-4-fluoroanilino)propanamide
CID 75445266
1-[3-[(4-chloro-3-nitrophenyl)sulfonylamino]propyl]-1-(4-fluorophenyl)-3-(4-nitrophenyl)urea
CID 42657227
N-(2-chloro-5-nitrophenyl)-4-fluoro-N-(2-hydrazinyl-2-oxoethyl)benzenesulfonamide
CID 50894131
N-[(3-chlorophenyl)methyl]-N-(4-fluorophenyl)-4-nitrobenzenesulfonamide
CID 46022451

Frequently Asked Questions

What is the IUPAC name of 3-(N-(4-chloro-3-nitrophenyl)sulfonyl-4-fluoroanilino)propanamide?
The IUPAC name of 3-(N-(4-chloro-3-nitrophenyl)sulfonyl-4-fluoroanilino)propanamide (CID 86886982) is 3-(N-(4-chloro-3-nitrophenyl)sulfonyl-4-fluoroanilino)propanamide.
What is the SMILES notation for 3-(N-(4-chloro-3-nitrophenyl)sulfonyl-4-fluoroanilino)propanamide?
The canonical SMILES for 3-(N-(4-chloro-3-nitrophenyl)sulfonyl-4-fluoroanilino)propanamide is NC(=O)CCN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(N-(4-chloro-3-nitrophenyl)sulfonyl-4-fluoroanilino)propanamide?
The InChIKey is JBKJQSWUZYKVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFN3O5S/c16-13-6-5-12(9-14(13)20(22)23)26(24,25)19(8-7-15(18)21)11-3-1-10(17)2-4-11/h1-6,9H,7-8H2,(H2,18,21).
What are the key properties of 3-(N-(4-chloro-3-nitrophenyl)sulfonyl-4-fluoroanilino)propanamide?
3-(N-(4-chloro-3-nitrophenyl)sulfonyl-4-fluoroanilino)propanamide has a molecular weight of 401.80 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(4-chloro-3-nitrophenyl)sulfonyl-4-fluoroanilino)propanamide is sourced from PubChem (CID 86886982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).