4-[2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]benzenesulfonamide

C15H13ClF3N3O4S — CID 55346619

IUPAC4-[2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCNc2cc(Cl)c(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H13ClF3N3O4S/c16-12-8-13(14(22(23)24)7-11(12)15(17,18)19)21-6-5-9-1-3-10(4-2-9)27(20,25)26/h1-4,7-8,21H,5-6H2,(H2,20,25,26)
InChIKeyILAUOWQAWFMYGF-UHFFFAOYSA-N
MW423.80 g/mol
LogP3.57
Rot. Bonds6

About 4-[2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]benzenesulfonamide

4-[2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]benzenesulfonamide (PubChem CID 55346619) has the molecular formula C15H13ClF3N3O4S and a molecular weight of 423.80 g/mol. Its IUPAC name is 4-[2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]benzenesulfonamide
PubChem CID55346619
Molecular FormulaC15H13ClF3N3O4S
Molecular Weight423.80 g/mol
Exact Mass423.03
IUPAC Name4-[2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCNc2cc(Cl)c(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H13ClF3N3O4S/c16-12-8-13(14(22(23)24)7-11(12)15(17,18)19)21-6-5-9-1-3-10(4-2-9)27(20,25)26/h1-4,7-8,21H,5-6H2,(H2,20,25,26)
InChIKeyILAUOWQAWFMYGF-UHFFFAOYSA-N
XLogP3.57
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.80
LogP ≤ 53.57
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

5-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-nitro-4-(trifluoromethyl)aniline
CID 16959570
4-[2-(4-fluorophenyl)ethylamino]-3-nitrobenzenesulfonamide
CID 9311159
4-[2-[4-(hydroxymethyl)phenyl]ethylamino]-3-nitrobenzenesulfonamide
CID 133434934
N-[2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]-2-methylpropanamide
CID 32651015
4-[2-[4-(2,6-dioxopiperidin-1-yl)-2-nitroanilino]ethyl]benzenesulfonamide
CID 46374519
4-[2-[[6-(trifluoromethyl)pyridazin-3-yl]amino]ethyl]benzenesulfonamide
CID 122157256
2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 30474620
N,N'-bis(4,5-dichloro-2-nitrophenyl)ethane-1,2-diamine
CID 91716539
4-[(2-chlorophenyl)methylamino]-3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 27538218
4,5-dichloro-2-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 115520545
4-(2-aminoethylamino)-3-nitrobenzenesulfonamide;hydrochloride
CID 155669962
5-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 55830936

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]benzenesulfonamide (CID 55346619) is 4-[2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CCNc2cc(Cl)c(C(F)(F)F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]benzenesulfonamide?
The InChIKey is ILAUOWQAWFMYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3N3O4S/c16-12-8-13(14(22(23)24)7-11(12)15(17,18)19)21-6-5-9-1-3-10(4-2-9)27(20,25)26/h1-4,7-8,21H,5-6H2,(H2,20,25,26).
What are the key properties of 4-[2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]benzenesulfonamide?
4-[2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]benzenesulfonamide has a molecular weight of 423.80 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]benzenesulfonamide is sourced from PubChem (CID 55346619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).