N-(3-bromophenyl)-3-chloro-4-[4-nitro-2-(trifluoromethyl)phenoxy]benzenesulfonamide

C19H11BrClF3N2O5S — CID 59982447

IUPACN-(3-bromophenyl)-3-chloro-4-[4-nitro-2-(trifluoromethyl)phenoxy]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Oc2ccc(S(=O)(=O)Nc3cccc(Br)c3)cc2Cl)c(C(F)(F)F)c1
InChIInChI=1S/C19H11BrClF3N2O5S/c20-11-2-1-3-12(8-11)25-32(29,30)14-5-7-18(16(21)10-14)31-17-6-4-13(26(27)28)9-15(17)19(22,23)24/h1-10,25H
InChIKeyDGLMPZTXKMXEPL-UHFFFAOYSA-N
MW551.72 g/mol
LogP6.62
Rot. Bonds6

About N-(3-bromophenyl)-3-chloro-4-[4-nitro-2-(trifluoromethyl)phenoxy]benzenesulfonamide

N-(3-bromophenyl)-3-chloro-4-[4-nitro-2-(trifluoromethyl)phenoxy]benzenesulfonamide (PubChem CID 59982447) has the molecular formula C19H11BrClF3N2O5S and a molecular weight of 551.72 g/mol. Its IUPAC name is N-(3-bromophenyl)-3-chloro-4-[4-nitro-2-(trifluoromethyl)phenoxy]benzenesulfonamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-3-chloro-4-[4-nitro-2-(trifluoromethyl)phenoxy]benzenesulfonamide
PubChem CID59982447
Molecular FormulaC19H11BrClF3N2O5S
Molecular Weight551.72 g/mol
Exact Mass549.92
IUPAC NameN-(3-bromophenyl)-3-chloro-4-[4-nitro-2-(trifluoromethyl)phenoxy]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Oc2ccc(S(=O)(=O)Nc3cccc(Br)c3)cc2Cl)c(C(F)(F)F)c1
InChIInChI=1S/C19H11BrClF3N2O5S/c20-11-2-1-3-12(8-11)25-32(29,30)14-5-7-18(16(21)10-14)31-17-6-4-13(26(27)28)9-15(17)19(22,23)24/h1-10,25H
InChIKeyDGLMPZTXKMXEPL-UHFFFAOYSA-N
XLogP6.62
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.72
LogP ≤ 56.62
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'}

Analyze N-(3-bromophenyl)-3-chloro-4-[4-nitro-2-(trifluoromethyl)phenoxy]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-N-(2,5-dichlorophenyl)-4-[4-nitro-2-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 59982439
N-(3-bromophenyl)-2-chloro-4-nitrobenzenesulfonamide
CID 29054211
3,5-dichloro-4-(2-chloro-4-nitrophenoxy)-N-(3-methylsulfonylphenyl)benzenesulfonamide
CID 59982386
3,5-dichloro-4-(2-chloro-4-nitrophenoxy)-N-pyridin-3-ylbenzenesulfonamide
CID 59982411
N-(4-bromo-3-chlorophenyl)-3-nitrobenzenesulfonamide
CID 2962820
N-[3-bromo-4-(4-iodophenoxy)phenyl]-3,5-dichloro-4-(2-chloro-4-nitrophenoxy)benzenesulfonamide
CID 59982364
2-chloro-1-(2,4-dibromophenoxy)-4-nitrobenzene
CID 5161397
N-(3-bromophenyl)-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 3372952
N-(3-chlorophenyl)-4-nitrobenzenesulfonamide
CID 2302993
1-(4-bromo-2-chlorophenoxy)-2,4-dinitrobenzene
CID 9311080
N-(4-bromophenyl)-3-nitrobenzenesulfonamide
CID 598510
3-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methoxybenzenesulfonamide
CID 1345813

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-3-chloro-4-[4-nitro-2-(trifluoromethyl)phenoxy]benzenesulfonamide?
The IUPAC name of N-(3-bromophenyl)-3-chloro-4-[4-nitro-2-(trifluoromethyl)phenoxy]benzenesulfonamide (CID 59982447) is N-(3-bromophenyl)-3-chloro-4-[4-nitro-2-(trifluoromethyl)phenoxy]benzenesulfonamide.
What is the SMILES notation for N-(3-bromophenyl)-3-chloro-4-[4-nitro-2-(trifluoromethyl)phenoxy]benzenesulfonamide?
The canonical SMILES for N-(3-bromophenyl)-3-chloro-4-[4-nitro-2-(trifluoromethyl)phenoxy]benzenesulfonamide is O=[N+]([O-])c1ccc(Oc2ccc(S(=O)(=O)Nc3cccc(Br)c3)cc2Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-(3-bromophenyl)-3-chloro-4-[4-nitro-2-(trifluoromethyl)phenoxy]benzenesulfonamide?
The InChIKey is DGLMPZTXKMXEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11BrClF3N2O5S/c20-11-2-1-3-12(8-11)25-32(29,30)14-5-7-18(16(21)10-14)31-17-6-4-13(26(27)28)9-15(17)19(22,23)24/h1-10,25H.
What are the key properties of N-(3-bromophenyl)-3-chloro-4-[4-nitro-2-(trifluoromethyl)phenoxy]benzenesulfonamide?
N-(3-bromophenyl)-3-chloro-4-[4-nitro-2-(trifluoromethyl)phenoxy]benzenesulfonamide has a molecular weight of 551.72 g/mol, XLogP of 6.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-3-chloro-4-[4-nitro-2-(trifluoromethyl)phenoxy]benzenesulfonamide is sourced from PubChem (CID 59982447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).