4-bromo-N-[2-nitro-5-(trifluoromethyl)phenyl]benzenesulfonamide

C13H8BrF3N2O4S — CID 174931196

IUPAC4-bromo-N-[2-nitro-5-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(C(F)(F)F)cc1NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H8BrF3N2O4S/c14-9-2-4-10(5-3-9)24(22,23)18-11-7-8(13(15,16)17)1-6-12(11)19(20)21/h1-7,18H
InChIKeyDVIISEGPGLGLBL-UHFFFAOYSA-N
MW425.18 g/mol
LogP4.18
Rot. Bonds4

About 4-bromo-N-[2-nitro-5-(trifluoromethyl)phenyl]benzenesulfonamide

4-bromo-N-[2-nitro-5-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 174931196) has the molecular formula C13H8BrF3N2O4S and a molecular weight of 425.18 g/mol. Its IUPAC name is 4-bromo-N-[2-nitro-5-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[2-nitro-5-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID174931196
Molecular FormulaC13H8BrF3N2O4S
Molecular Weight425.18 g/mol
Exact Mass423.93
IUPAC Name4-bromo-N-[2-nitro-5-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(C(F)(F)F)cc1NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H8BrF3N2O4S/c14-9-2-4-10(5-3-9)24(22,23)18-11-7-8(13(15,16)17)1-6-12(11)19(20)21/h1-7,18H
InChIKeyDVIISEGPGLGLBL-UHFFFAOYSA-N
XLogP4.18
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.18
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-bromo-N-(5-methyl-2-nitrophenyl)benzenesulfonamide
CID 115912716
4-bromo-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 2212078
N-[2-bromo-4-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 68679977
N-[2-bromo-5-(trifluoromethyl)phenyl]-4-methoxybenzenesulfonamide
CID 3800442
N-(4-bromo-2-fluorophenyl)-4-chloro-3-nitrobenzenesulfonamide
CID 26969862
4-methyl-N-[2-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 169371397
N-(4-bromo-2-fluorophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 4824317
N-[4-bromo-2-nitro-6-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 169370176
N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-nitrobenzenesulfonamide
CID 3847210
N-methyl-2-nitro-5-(trifluoromethyl)aniline;2-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine
CID 164983746
N-(4-amino-3-nitrophenyl)-4-bromobenzenesulfonamide
CID 27993401
N-[2-bromo-5-(trifluoromethyl)phenyl]-3,4-dimethoxybenzenesulfonamide
CID 3673707

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-nitro-5-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[2-nitro-5-(trifluoromethyl)phenyl]benzenesulfonamide (CID 174931196) is 4-bromo-N-[2-nitro-5-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[2-nitro-5-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[2-nitro-5-(trifluoromethyl)phenyl]benzenesulfonamide is O=[N+]([O-])c1ccc(C(F)(F)F)cc1NS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[2-nitro-5-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is DVIISEGPGLGLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF3N2O4S/c14-9-2-4-10(5-3-9)24(22,23)18-11-7-8(13(15,16)17)1-6-12(11)19(20)21/h1-7,18H.
What are the key properties of 4-bromo-N-[2-nitro-5-(trifluoromethyl)phenyl]benzenesulfonamide?
4-bromo-N-[2-nitro-5-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 425.18 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-nitro-5-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 174931196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).