N-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]sulfanyl-4-methoxy-N-methylbenzenesulfonamide

C21H16ClF3N2O6S2 — CID 13472670

IUPACN-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]sulfanyl-4-methoxy-N-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)Sc2cc(Oc3ccc(C(F)(F)F)cc3Cl)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H16ClF3N2O6S2/c1-26(35(30,31)16-7-4-14(32-2)5-8-16)34-20-12-15(6-9-18(20)27(28)29)33-19-10-3-13(11-17(19)22)21(23,24)25/h3-12H,1-2H3
InChIKeyNWKPFVPRYFQCHU-UHFFFAOYSA-N
MW548.95 g/mol
LogP6.40
Rot. Bonds8

About N-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]sulfanyl-4-methoxy-N-methylbenzenesulfonamide

N-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]sulfanyl-4-methoxy-N-methylbenzenesulfonamide (PubChem CID 13472670) has the molecular formula C21H16ClF3N2O6S2 and a molecular weight of 548.95 g/mol. Its IUPAC name is N-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]sulfanyl-4-methoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]sulfanyl-4-methoxy-N-methylbenzenesulfonamide
PubChem CID13472670
Molecular FormulaC21H16ClF3N2O6S2
Molecular Weight548.95 g/mol
Exact Mass548.01
IUPAC NameN-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]sulfanyl-4-methoxy-N-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)Sc2cc(Oc3ccc(C(F)(F)F)cc3Cl)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H16ClF3N2O6S2/c1-26(35(30,31)16-7-4-14(32-2)5-8-16)34-20-12-15(6-9-18(20)27(28)29)33-19-10-3-13(11-17(19)22)21(23,24)25/h3-12H,1-2H3
InChIKeyNWKPFVPRYFQCHU-UHFFFAOYSA-N
XLogP6.40
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.95
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]sulfanyl-N-methyl-3-nitrobenzenesulfonamide
CID 13472667
2-chloro-1-[3-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]disulfanyl]-4-nitrophenoxy]-4-(trifluoromethyl)benzene
CID 13246607
S-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl] 2-hydroxyethanethioate
CID 88743567
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoic acid
CID 3567903
CID 151683093
CID 151683093
N-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methoxy]-N-propan-2-ylsulfamate
CID 154478342
[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methyl-trimethylazanium iodide
CID 13239692
[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-(1-fluoroethyl)phosphinic acid
CID 70555374
2-chloro-1-(4-nitro-3-prop-1-en-2-ylphenoxy)-4-(trifluoromethyl)benzene
CID 14255807
N-tert-butyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroaniline
CID 70464956
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-oxoacetate
CID 13320757
[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methanethiol
CID 88740449

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]sulfanyl-4-methoxy-N-methylbenzenesulfonamide?
The IUPAC name of N-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]sulfanyl-4-methoxy-N-methylbenzenesulfonamide (CID 13472670) is N-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]sulfanyl-4-methoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]sulfanyl-4-methoxy-N-methylbenzenesulfonamide?
The canonical SMILES for N-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]sulfanyl-4-methoxy-N-methylbenzenesulfonamide is COc1ccc(S(=O)(=O)N(C)Sc2cc(Oc3ccc(C(F)(F)F)cc3Cl)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]sulfanyl-4-methoxy-N-methylbenzenesulfonamide?
The InChIKey is NWKPFVPRYFQCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N2O6S2/c1-26(35(30,31)16-7-4-14(32-2)5-8-16)34-20-12-15(6-9-18(20)27(28)29)33-19-10-3-13(11-17(19)22)21(23,24)25/h3-12H,1-2H3.
What are the key properties of N-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]sulfanyl-4-methoxy-N-methylbenzenesulfonamide?
N-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]sulfanyl-4-methoxy-N-methylbenzenesulfonamide has a molecular weight of 548.95 g/mol, XLogP of 6.40, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]sulfanyl-4-methoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 13472670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).