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

C14H10ClF3N2O6S2 — CID 57378873

IUPACN-(5-chloro-2-methylsulfonylphenyl)-3-nitro-4-(trifluoromethyl)benzenesulfonamide
SMILESCS(=O)(=O)c1ccc(Cl)cc1NS(=O)(=O)c1ccc(C(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10ClF3N2O6S2/c1-27(23,24)13-5-2-8(15)6-11(13)19-28(25,26)9-3-4-10(14(16,17)18)12(7-9)20(21)22/h2-7,19H,1H3
InChIKeyLJBCHAUVBJZJGW-UHFFFAOYSA-N
MW458.82 g/mol
LogP3.47
Rot. Bonds5

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

N-(5-chloro-2-methylsulfonylphenyl)-3-nitro-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 57378873) has the molecular formula C14H10ClF3N2O6S2 and a molecular weight of 458.82 g/mol. Its IUPAC name is N-(5-chloro-2-methylsulfonylphenyl)-3-nitro-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylsulfonylphenyl)-3-nitro-4-(trifluoromethyl)benzenesulfonamide
PubChem CID57378873
Molecular FormulaC14H10ClF3N2O6S2
Molecular Weight458.82 g/mol
Exact Mass457.96
IUPAC NameN-(5-chloro-2-methylsulfonylphenyl)-3-nitro-4-(trifluoromethyl)benzenesulfonamide
SMILESCS(=O)(=O)c1ccc(Cl)cc1NS(=O)(=O)c1ccc(C(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10ClF3N2O6S2/c1-27(23,24)13-5-2-8(15)6-11(13)19-28(25,26)9-3-4-10(14(16,17)18)12(7-9)20(21)22/h2-7,19H,1H3
InChIKeyLJBCHAUVBJZJGW-UHFFFAOYSA-N
XLogP3.47
TPSA123.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.82
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-[(4-Chlorophenyl)sulfonyl]-2-nitro-4-(trifluoromethyl)benzene
CID 2797358
US9663460, Example 2
CID 57378321
US9663460, Example 46
CID 57378874
US9663460, Example 51
CID 57378878
US9663460, Example 23
CID 89644761
N-[5-chloro-2-(methylthio)phenyl]-4-methyl-3-nitrobenzenesulfonamide
CID 57378643
US9663460, Example 35
CID 57378645
US9663460, Example 36
CID 57378646
N-[2-(4-chloro-2-nitrophenyl)sulfanylphenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 2807193
4-chloro-N-(2-methyl-5-methylsulfonylphenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 26267534
N-(4-chlorophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 2836747
Cambridge id 7215149
CID 2930537

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylsulfonylphenyl)-3-nitro-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(5-chloro-2-methylsulfonylphenyl)-3-nitro-4-(trifluoromethyl)benzenesulfonamide (CID 57378873) is N-(5-chloro-2-methylsulfonylphenyl)-3-nitro-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(5-chloro-2-methylsulfonylphenyl)-3-nitro-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(5-chloro-2-methylsulfonylphenyl)-3-nitro-4-(trifluoromethyl)benzenesulfonamide is CS(=O)(=O)c1ccc(Cl)cc1NS(=O)(=O)c1ccc(C(F)(F)F)c([N+](=O)[O-])c1.
What is the InChIKey of N-(5-chloro-2-methylsulfonylphenyl)-3-nitro-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is LJBCHAUVBJZJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3N2O6S2/c1-27(23,24)13-5-2-8(15)6-11(13)19-28(25,26)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-methylsulfonylphenyl)-3-nitro-4-(trifluoromethyl)benzenesulfonamide?
N-(5-chloro-2-methylsulfonylphenyl)-3-nitro-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 458.82 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylsulfonylphenyl)-3-nitro-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 57378873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).