3,5-dichloro-N-[4-[2-chloro-5-(trifluoromethyl)phenoxy]-2-fluorophenyl]-4-(2-methyl-4-nitrophenoxy)benzenesulfonamide

C26H15Cl3F4N2O6S — CID 147506160

IUPAC3,5-dichloro-N-[4-[2-chloro-5-(trifluoromethyl)phenoxy]-2-fluorophenyl]-4-(2-methyl-4-nitrophenoxy)benzenesulfonamide
SMILESCc1cc([N+](=O)[O-])ccc1Oc1c(Cl)cc(S(=O)(=O)Nc2ccc(Oc3cc(C(F)(F)F)ccc3Cl)cc2F)cc1Cl
InChIInChI=1S/C26H15Cl3F4N2O6S/c1-13-8-15(35(36)37)3-7-23(13)41-25-19(28)11-17(12-20(25)29)42(38,39)34-22-6-4-16(10-21(22)30)40-24-9-14(26(31,32)33)2-5-18(24)27/h2-12,34H,1H3
InChIKeyFIJLBWAPKCUJBF-UHFFFAOYSA-N
MW665.83 g/mol
LogP9.41
Rot. Bonds8

About 3,5-dichloro-N-[4-[2-chloro-5-(trifluoromethyl)phenoxy]-2-fluorophenyl]-4-(2-methyl-4-nitrophenoxy)benzenesulfonamide

3,5-dichloro-N-[4-[2-chloro-5-(trifluoromethyl)phenoxy]-2-fluorophenyl]-4-(2-methyl-4-nitrophenoxy)benzenesulfonamide (PubChem CID 147506160) has the molecular formula C26H15Cl3F4N2O6S and a molecular weight of 665.83 g/mol. Its IUPAC name is 3,5-dichloro-N-[4-[2-chloro-5-(trifluoromethyl)phenoxy]-2-fluorophenyl]-4-(2-methyl-4-nitrophenoxy)benzenesulfonamide.

Molecular Properties

Compound Name3,5-dichloro-N-[4-[2-chloro-5-(trifluoromethyl)phenoxy]-2-fluorophenyl]-4-(2-methyl-4-nitrophenoxy)benzenesulfonamide
PubChem CID147506160
Molecular FormulaC26H15Cl3F4N2O6S
Molecular Weight665.83 g/mol
Exact Mass663.97
IUPAC Name3,5-dichloro-N-[4-[2-chloro-5-(trifluoromethyl)phenoxy]-2-fluorophenyl]-4-(2-methyl-4-nitrophenoxy)benzenesulfonamide
SMILESCc1cc([N+](=O)[O-])ccc1Oc1c(Cl)cc(S(=O)(=O)Nc2ccc(Oc3cc(C(F)(F)F)ccc3Cl)cc2F)cc1Cl
InChIInChI=1S/C26H15Cl3F4N2O6S/c1-13-8-15(35(36)37)3-7-23(13)41-25-19(28)11-17(12-20(25)29)42(38,39)34-22-6-4-16(10-21(22)30)40-24-9-14(26(31,32)33)2-5-18(24)27/h2-12,34H,1H3
InChIKeyFIJLBWAPKCUJBF-UHFFFAOYSA-N
XLogP9.41
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.83
LogP ≤ 59.41
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

2-chloro-N-(2-methoxy-5-nitrophenyl)-5-(trifluoromethyl)benzenesulfonamide
CID 26951385
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-methoxy-3-methylbenzenesulfonamide
CID 5162311
3-chloro-N-(2,5-dichlorophenyl)-4-[4-nitro-2-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 59982439
4-chloro-N-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 2797539
2-chloro-1-(4-nitrophenoxy)-4-(trifluoromethyl)benzene;N-methylthiohydroxylamine
CID 86740268
2-chloro-5-(2-methyl-4-nitrophenoxy)benzoic acid
CID 106502842
2-chloro-4-(2-fluoro-4-nitrophenoxy)-1-methylbenzene
CID 154939680
2-chloro-N-[2-(4-fluorophenoxy)-5-(trifluoromethyl)phenyl]-5-nitrobenzamide
CID 132822569
N-[5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-fluoro-4-methylphenyl]-4-methylbenzenesulfonamide
CID 169373194
3,5-dichloro-4-(2-chloro-4-nitrophenoxy)-N-(3-methylsulfonylphenyl)benzenesulfonamide
CID 59982386
N-[3-bromo-4-(4-iodophenoxy)phenyl]-3,5-dichloro-4-(2-chloro-4-nitrophenoxy)benzenesulfonamide
CID 59982364
1,3-dichloro-2-(2-chloro-4-nitrophenoxy)-5-methylsulfonylbenzene
CID 59982347

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[4-[2-chloro-5-(trifluoromethyl)phenoxy]-2-fluorophenyl]-4-(2-methyl-4-nitrophenoxy)benzenesulfonamide?
The IUPAC name of 3,5-dichloro-N-[4-[2-chloro-5-(trifluoromethyl)phenoxy]-2-fluorophenyl]-4-(2-methyl-4-nitrophenoxy)benzenesulfonamide (CID 147506160) is 3,5-dichloro-N-[4-[2-chloro-5-(trifluoromethyl)phenoxy]-2-fluorophenyl]-4-(2-methyl-4-nitrophenoxy)benzenesulfonamide.
What is the SMILES notation for 3,5-dichloro-N-[4-[2-chloro-5-(trifluoromethyl)phenoxy]-2-fluorophenyl]-4-(2-methyl-4-nitrophenoxy)benzenesulfonamide?
The canonical SMILES for 3,5-dichloro-N-[4-[2-chloro-5-(trifluoromethyl)phenoxy]-2-fluorophenyl]-4-(2-methyl-4-nitrophenoxy)benzenesulfonamide is Cc1cc([N+](=O)[O-])ccc1Oc1c(Cl)cc(S(=O)(=O)Nc2ccc(Oc3cc(C(F)(F)F)ccc3Cl)cc2F)cc1Cl.
What is the InChIKey of 3,5-dichloro-N-[4-[2-chloro-5-(trifluoromethyl)phenoxy]-2-fluorophenyl]-4-(2-methyl-4-nitrophenoxy)benzenesulfonamide?
The InChIKey is FIJLBWAPKCUJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15Cl3F4N2O6S/c1-13-8-15(35(36)37)3-7-23(13)41-25-19(28)11-17(12-20(25)29)42(38,39)34-22-6-4-16(10-21(22)30)40-24-9-14(26(31,32)33)2-5-18(24)27/h2-12,34H,1H3.
What are the key properties of 3,5-dichloro-N-[4-[2-chloro-5-(trifluoromethyl)phenoxy]-2-fluorophenyl]-4-(2-methyl-4-nitrophenoxy)benzenesulfonamide?
3,5-dichloro-N-[4-[2-chloro-5-(trifluoromethyl)phenoxy]-2-fluorophenyl]-4-(2-methyl-4-nitrophenoxy)benzenesulfonamide has a molecular weight of 665.83 g/mol, XLogP of 9.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[4-[2-chloro-5-(trifluoromethyl)phenoxy]-2-fluorophenyl]-4-(2-methyl-4-nitrophenoxy)benzenesulfonamide is sourced from PubChem (CID 147506160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).