5-bromo-2-nitro-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide

C10H10BrF3N2O4S — CID 104854791

IUPAC5-bromo-2-nitro-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide
SMILESCC(CC(F)(F)F)NS(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H10BrF3N2O4S/c1-6(5-10(12,13)14)15-21(19,20)9-4-7(11)2-3-8(9)16(17)18/h2-4,6,15H,5H2,1H3
InChIKeyWYXNABYHQFTPOW-UHFFFAOYSA-N
MW391.17 g/mol
LogP2.98
Rot. Bonds5

About 5-bromo-2-nitro-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide

5-bromo-2-nitro-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide (PubChem CID 104854791) has the molecular formula C10H10BrF3N2O4S and a molecular weight of 391.17 g/mol. Its IUPAC name is 5-bromo-2-nitro-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-2-nitro-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide
PubChem CID104854791
Molecular FormulaC10H10BrF3N2O4S
Molecular Weight391.17 g/mol
Exact Mass389.95
IUPAC Name5-bromo-2-nitro-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide
SMILESCC(CC(F)(F)F)NS(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H10BrF3N2O4S/c1-6(5-10(12,13)14)15-21(19,20)9-4-7(11)2-3-8(9)16(17)18/h2-4,6,15H,5H2,1H3
InChIKeyWYXNABYHQFTPOW-UHFFFAOYSA-N
XLogP2.98
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.17
LogP ≤ 52.98
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'}

Analyze 5-bromo-2-nitro-N-(4,4,4-trifluorobutan-2-yl)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

5-bromo-2-nitro-N-pent-4-en-2-ylbenzenesulfonamide
CID 115632061
5-bromo-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzenesulfonamide
CID 115638852
methyl 2-[(5-bromo-2-nitrophenyl)sulfonylamino]propanoate
CID 61051644
2-amino-5-bromo-N-(4,4,4-trifluorobutan-2-yl)pyridine-3-sulfonamide
CID 104854801
5-bromo-N-(2-methylsulfinylpropyl)-2-nitrobenzenesulfonamide
CID 115763706
N-(3-aminobutyl)-5-bromo-2-nitrobenzenesulfonamide;hydrochloride
CID 119972778
5-bromo-N-[2-(methanesulfonamido)ethyl]-2-nitrobenzenesulfonamide
CID 61016762
5-bromo-2-nitro-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide
CID 115650639
5-bromo-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide
CID 61052286
5-bromo-N-(4-methylphenyl)-2-nitrobenzenesulfonamide
CID 61016849
2-[(5-bromo-2-nitrophenyl)sulfonylamino]ethylurea
CID 83110096
5-bromo-N-[(4-bromothiophen-2-yl)methyl]-2-nitrobenzenesulfonamide
CID 61069071

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-nitro-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide?
The IUPAC name of 5-bromo-2-nitro-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide (CID 104854791) is 5-bromo-2-nitro-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-bromo-2-nitro-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide?
The canonical SMILES for 5-bromo-2-nitro-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide is CC(CC(F)(F)F)NS(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-2-nitro-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide?
The InChIKey is WYXNABYHQFTPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF3N2O4S/c1-6(5-10(12,13)14)15-21(19,20)9-4-7(11)2-3-8(9)16(17)18/h2-4,6,15H,5H2,1H3.
What are the key properties of 5-bromo-2-nitro-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide?
5-bromo-2-nitro-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide has a molecular weight of 391.17 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-nitro-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 104854791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).