2-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)propanoyl chloride

C15H11Cl2FN2O5S — CID 50894161

IUPAC2-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)propanoyl chloride
SMILESCC(C(=O)Cl)N(c1cc([N+](=O)[O-])ccc1Cl)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C15H11Cl2FN2O5S/c1-9(15(17)21)19(14-8-11(20(22)23)4-7-13(14)16)26(24,25)12-5-2-10(18)3-6-12/h2-9H,1H3
InChIKeyORTOLUXBWVJPEW-UHFFFAOYSA-N
MW421.23 g/mol
LogP3.74
Rot. Bonds6

About 2-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)propanoyl chloride

2-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)propanoyl chloride (PubChem CID 50894161) has the molecular formula C15H11Cl2FN2O5S and a molecular weight of 421.23 g/mol. Its IUPAC name is 2-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)propanoyl chloride.

Molecular Properties

Compound Name2-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)propanoyl chloride
PubChem CID50894161
Molecular FormulaC15H11Cl2FN2O5S
Molecular Weight421.23 g/mol
Exact Mass419.97
IUPAC Name2-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)propanoyl chloride
SMILESCC(C(=O)Cl)N(c1cc([N+](=O)[O-])ccc1Cl)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C15H11Cl2FN2O5S/c1-9(15(17)21)19(14-8-11(20(22)23)4-7-13(14)16)26(24,25)12-5-2-10(18)3-6-12/h2-9H,1H3
InChIKeyORTOLUXBWVJPEW-UHFFFAOYSA-N
XLogP3.74
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.23
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(N-(4-bromophenyl)sulfonyl-2-methyl-4-nitroanilino)propanoyl chloride
CID 50895034
2-(2,5-dichloro-N-(3,4-dichlorophenyl)sulfonylanilino)propanoyl chloride
CID 50892634
N-(2-chloro-5-nitrophenyl)-4-fluoro-N-(2-hydrazinyl-2-oxoethyl)benzenesulfonamide
CID 50894131
methyl 2-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)acetate
CID 50894037
4-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)butanoic acid
CID 50894193
2-(2-methyl-N-(3-nitrophenyl)sulfonylanilino)propanoyl chloride
CID 50889929
2-(N-(4-fluorophenyl)sulfonyl-2-methoxyanilino)propanoyl chloride
CID 50891492
2-(N-(3,4-dichlorophenyl)sulfonyl-3-fluoroanilino)propanoyl chloride
CID 50890421
2-(N-(3,4-dichlorophenyl)sulfonyl-2-methylanilino)propanoyl chloride
CID 50890031
2-(N-(3,4-dichlorophenyl)sulfonyl-4-fluoroanilino)propanoic acid
CID 50890633
2-(N-(2,5-dichlorophenyl)sulfonyl-4-fluoroanilino)propanoyl chloride
CID 50890674
2-(N-(4-bromophenyl)sulfonyl-2-methoxy-5-nitroanilino)propanoic acid
CID 50894183

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)propanoyl chloride?
The IUPAC name of 2-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)propanoyl chloride (CID 50894161) is 2-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)propanoyl chloride.
What is the SMILES notation for 2-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)propanoyl chloride?
The canonical SMILES for 2-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)propanoyl chloride is CC(C(=O)Cl)N(c1cc([N+](=O)[O-])ccc1Cl)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)propanoyl chloride?
The InChIKey is ORTOLUXBWVJPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2FN2O5S/c1-9(15(17)21)19(14-8-11(20(22)23)4-7-13(14)16)26(24,25)12-5-2-10(18)3-6-12/h2-9H,1H3.
What are the key properties of 2-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)propanoyl chloride?
2-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)propanoyl chloride has a molecular weight of 421.23 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)propanoyl chloride is sourced from PubChem (CID 50894161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).