N-(5-chloro-2-methylsulfanylphenyl)-3-nitro-4-(trifluoromethyl)benzenesulfonamide

C14H10ClF3N2O4S2 — CID 57378874

IUPACN-(5-chloro-2-methylsulfanylphenyl)-3-nitro-4-(trifluoromethyl)benzenesulfonamide
SMILESCSc1ccc(Cl)cc1NS(=O)(=O)c1ccc(C(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10ClF3N2O4S2/c1-25-13-5-2-8(15)6-11(13)19-26(23,24)9-3-4-10(14(16,17)18)12(7-9)20(21)22/h2-7,19H,1H3
InChIKeyJJNPBIXBNDJNKW-UHFFFAOYSA-N
MW426.83 g/mol
LogP4.79
Rot. Bonds5

About N-(5-chloro-2-methylsulfanylphenyl)-3-nitro-4-(trifluoromethyl)benzenesulfonamide

N-(5-chloro-2-methylsulfanylphenyl)-3-nitro-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 57378874) has the molecular formula C14H10ClF3N2O4S2 and a molecular weight of 426.83 g/mol. Its IUPAC name is N-(5-chloro-2-methylsulfanylphenyl)-3-nitro-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylsulfanylphenyl)-3-nitro-4-(trifluoromethyl)benzenesulfonamide
PubChem CID57378874
Molecular FormulaC14H10ClF3N2O4S2
Molecular Weight426.83 g/mol
Exact Mass425.97
IUPAC NameN-(5-chloro-2-methylsulfanylphenyl)-3-nitro-4-(trifluoromethyl)benzenesulfonamide
SMILESCSc1ccc(Cl)cc1NS(=O)(=O)c1ccc(C(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10ClF3N2O4S2/c1-25-13-5-2-8(15)6-11(13)19-26(23,24)9-3-4-10(14(16,17)18)12(7-9)20(21)22/h2-7,19H,1H3
InChIKeyJJNPBIXBNDJNKW-UHFFFAOYSA-N
XLogP4.79
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.83
LogP ≤ 54.79
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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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylsulfanylphenyl)-3-nitro-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(5-chloro-2-methylsulfanylphenyl)-3-nitro-4-(trifluoromethyl)benzenesulfonamide (CID 57378874) is N-(5-chloro-2-methylsulfanylphenyl)-3-nitro-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(5-chloro-2-methylsulfanylphenyl)-3-nitro-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(5-chloro-2-methylsulfanylphenyl)-3-nitro-4-(trifluoromethyl)benzenesulfonamide is CSc1ccc(Cl)cc1NS(=O)(=O)c1ccc(C(F)(F)F)c([N+](=O)[O-])c1.
What is the InChIKey of N-(5-chloro-2-methylsulfanylphenyl)-3-nitro-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is JJNPBIXBNDJNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3N2O4S2/c1-25-13-5-2-8(15)6-11(13)19-26(23,24)9-3-4-10(14(16,17)18)12(7-9)20(21)22/h2-7,19H,1H3.
What are the key properties of N-(5-chloro-2-methylsulfanylphenyl)-3-nitro-4-(trifluoromethyl)benzenesulfonamide?
N-(5-chloro-2-methylsulfanylphenyl)-3-nitro-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 426.83 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylsulfanylphenyl)-3-nitro-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 57378874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).