N-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]sulfanyl-N-methyl-3-nitrobenzenesulfonamide

C20H13ClF3N3O7S2 — CID 13472667

IUPACN-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]sulfanyl-N-methyl-3-nitrobenzenesulfonamide
SMILESCN(Sc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-])S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H13ClF3N3O7S2/c1-25(36(32,33)15-4-2-3-13(10-15)26(28)29)35-19-11-14(6-7-17(19)27(30)31)34-18-8-5-12(9-16(18)21)20(22,23)24/h2-11H,1H3
InChIKeyFZDXFNGYGOPKII-UHFFFAOYSA-N
MW563.92 g/mol
LogP6.30
Rot. Bonds8

About N-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]sulfanyl-N-methyl-3-nitrobenzenesulfonamide

N-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]sulfanyl-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 13472667) has the molecular formula C20H13ClF3N3O7S2 and a molecular weight of 563.92 g/mol. Its IUPAC name is N-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]sulfanyl-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]sulfanyl-N-methyl-3-nitrobenzenesulfonamide
PubChem CID13472667
Molecular FormulaC20H13ClF3N3O7S2
Molecular Weight563.92 g/mol
Exact Mass562.98
IUPAC NameN-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]sulfanyl-N-methyl-3-nitrobenzenesulfonamide
SMILESCN(Sc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-])S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H13ClF3N3O7S2/c1-25(36(32,33)15-4-2-3-13(10-15)26(28)29)35-19-11-14(6-7-17(19)27(30)31)34-18-8-5-12(9-16(18)21)20(22,23)24/h2-11H,1H3
InChIKeyFZDXFNGYGOPKII-UHFFFAOYSA-N
XLogP6.30
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.92
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-4-methoxy-N-methylbenzenesulfonamide
CID 13472670
2-chloro-1-[3-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]disulfanyl]-4-nitrophenoxy]-4-(trifluoromethyl)benzene
CID 13246607
N-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methoxy]-N-propan-2-ylsulfamate
CID 154478342
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
[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methyl-trimethylazanium iodide
CID 13239692
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
[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methanethiol
CID 88740449
sodium [5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]sulfanyl 2-hydroxyacetate
CID 70539959
2-chloro-1-(4-nitrophenoxy)-4-(trifluoromethyl)benzene;N-methylthiohydroxylamine
CID 86740268

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]sulfanyl-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]sulfanyl-N-methyl-3-nitrobenzenesulfonamide (CID 13472667) is N-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]sulfanyl-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]sulfanyl-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]sulfanyl-N-methyl-3-nitrobenzenesulfonamide is CN(Sc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-])S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]sulfanyl-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is FZDXFNGYGOPKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N3O7S2/c1-25(36(32,33)15-4-2-3-13(10-15)26(28)29)35-19-11-14(6-7-17(19)27(30)31)34-18-8-5-12(9-16(18)21)20(22,23)24/h2-11H,1H3.
What are the key properties of N-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]sulfanyl-N-methyl-3-nitrobenzenesulfonamide?
N-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]sulfanyl-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 563.92 g/mol, XLogP of 6.30, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]sulfanyl-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 13472667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).