2-(4-chloro-5-fluoro-2-nitroanilino)-N-ethylethanesulfonamide

C10H13ClFN3O4S — CID 106337969

IUPAC2-(4-chloro-5-fluoro-2-nitroanilino)-N-ethylethanesulfonamide
SMILESCCNS(=O)(=O)CCNc1cc(F)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13ClFN3O4S/c1-2-14-20(18,19)4-3-13-9-6-8(12)7(11)5-10(9)15(16)17/h5-6,13-14H,2-4H2,1H3
InChIKeyHCYAJJMNZQPHQC-UHFFFAOYSA-N
MW325.75 g/mol
LogP1.74
Rot. Bonds7

About 2-(4-chloro-5-fluoro-2-nitroanilino)-N-ethylethanesulfonamide

2-(4-chloro-5-fluoro-2-nitroanilino)-N-ethylethanesulfonamide (PubChem CID 106337969) has the molecular formula C10H13ClFN3O4S and a molecular weight of 325.75 g/mol. Its IUPAC name is 2-(4-chloro-5-fluoro-2-nitroanilino)-N-ethylethanesulfonamide.

Molecular Properties

Compound Name2-(4-chloro-5-fluoro-2-nitroanilino)-N-ethylethanesulfonamide
PubChem CID106337969
Molecular FormulaC10H13ClFN3O4S
Molecular Weight325.75 g/mol
Exact Mass325.03
IUPAC Name2-(4-chloro-5-fluoro-2-nitroanilino)-N-ethylethanesulfonamide
SMILESCCNS(=O)(=O)CCNc1cc(F)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13ClFN3O4S/c1-2-14-20(18,19)4-3-13-9-6-8(12)7(11)5-10(9)15(16)17/h5-6,13-14H,2-4H2,1H3
InChIKeyHCYAJJMNZQPHQC-UHFFFAOYSA-N
XLogP1.74
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.75
LogP ≤ 51.74
H-Bond Donors ≤ 52
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

2-(4,5-dichloro-2-nitroanilino)-N-methylethanesulfonamide
CID 106337736
4-chloro-N-(3-ethylsulfanylpropyl)-5-fluoro-2-nitroaniline
CID 114248238
N'-(4-chloro-5-fluoro-2-nitrophenyl)butane-1,4-diamine
CID 66079116
1-N-(4-chloro-5-fluoro-2-nitrophenyl)-2-methylpropane-1,2-diamine
CID 113282802
2-(4-chloro-2-nitroanilino)-N-methylethanesulfonamide
CID 103081288
N-(5-chloro-4-fluoro-2-nitrophenyl)-N',N'-dimethylethane-1,2-diamine
CID 114089224
4-chloro-5-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitroaniline
CID 114468581
4-chloro-5-fluoro-N-[2-(3-methylcyclohexyl)ethyl]-2-nitroaniline
CID 66079352
4-chloro-5-fluoro-2-nitro-N-(2-piperidin-1-ylethyl)aniline
CID 66077199
N,N'-bis(4,5-dichloro-2-nitrophenyl)ethane-1,2-diamine
CID 91716539
3-(4-chloro-5-fluoro-2-nitroanilino)-2-methylpropanoic acid
CID 66077361
2-(3-cyano-4-nitroanilino)-N-ethylethanesulfonamide
CID 106337964

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-5-fluoro-2-nitroanilino)-N-ethylethanesulfonamide?
The IUPAC name of 2-(4-chloro-5-fluoro-2-nitroanilino)-N-ethylethanesulfonamide (CID 106337969) is 2-(4-chloro-5-fluoro-2-nitroanilino)-N-ethylethanesulfonamide.
What is the SMILES notation for 2-(4-chloro-5-fluoro-2-nitroanilino)-N-ethylethanesulfonamide?
The canonical SMILES for 2-(4-chloro-5-fluoro-2-nitroanilino)-N-ethylethanesulfonamide is CCNS(=O)(=O)CCNc1cc(F)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-chloro-5-fluoro-2-nitroanilino)-N-ethylethanesulfonamide?
The InChIKey is HCYAJJMNZQPHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClFN3O4S/c1-2-14-20(18,19)4-3-13-9-6-8(12)7(11)5-10(9)15(16)17/h5-6,13-14H,2-4H2,1H3.
What are the key properties of 2-(4-chloro-5-fluoro-2-nitroanilino)-N-ethylethanesulfonamide?
2-(4-chloro-5-fluoro-2-nitroanilino)-N-ethylethanesulfonamide has a molecular weight of 325.75 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-5-fluoro-2-nitroanilino)-N-ethylethanesulfonamide is sourced from PubChem (CID 106337969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).