N-(1-amino-3,3-dimethylbutan-2-yl)-5-bromo-4-chloro-2-fluorobenzenesulfonamide

C12H17BrClFN2O2S — CID 174209080

IUPACN-(1-amino-3,3-dimethylbutan-2-yl)-5-bromo-4-chloro-2-fluorobenzenesulfonamide
SMILESCC(C)(C)C(CN)NS(=O)(=O)c1cc(Br)c(Cl)cc1F
InChIInChI=1S/C12H17BrClFN2O2S/c1-12(2,3)11(6-16)17-20(18,19)10-4-7(13)8(14)5-9(10)15/h4-5,11,17H,6,16H2,1-3H3
InChIKeyQHCIODSOJDUVCW-UHFFFAOYSA-N
MW387.70 g/mol
LogP2.89
Rot. Bonds4

About N-(1-amino-3,3-dimethylbutan-2-yl)-5-bromo-4-chloro-2-fluorobenzenesulfonamide

N-(1-amino-3,3-dimethylbutan-2-yl)-5-bromo-4-chloro-2-fluorobenzenesulfonamide (PubChem CID 174209080) has the molecular formula C12H17BrClFN2O2S and a molecular weight of 387.70 g/mol. Its IUPAC name is N-(1-amino-3,3-dimethylbutan-2-yl)-5-bromo-4-chloro-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-amino-3,3-dimethylbutan-2-yl)-5-bromo-4-chloro-2-fluorobenzenesulfonamide
PubChem CID174209080
Molecular FormulaC12H17BrClFN2O2S
Molecular Weight387.70 g/mol
Exact Mass385.99
IUPAC NameN-(1-amino-3,3-dimethylbutan-2-yl)-5-bromo-4-chloro-2-fluorobenzenesulfonamide
SMILESCC(C)(C)C(CN)NS(=O)(=O)c1cc(Br)c(Cl)cc1F
InChIInChI=1S/C12H17BrClFN2O2S/c1-12(2,3)11(6-16)17-20(18,19)10-4-7(13)8(14)5-9(10)15/h4-5,11,17H,6,16H2,1-3H3
InChIKeyQHCIODSOJDUVCW-UHFFFAOYSA-N
XLogP2.89
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.70
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze N-(1-amino-3,3-dimethylbutan-2-yl)-5-bromo-4-chloro-2-fluorobenzenesulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-3,3-dimethylbutan-2-yl)-5-bromo-4-chloro-2-fluorobenzenesulfonamide?
The IUPAC name of N-(1-amino-3,3-dimethylbutan-2-yl)-5-bromo-4-chloro-2-fluorobenzenesulfonamide (CID 174209080) is N-(1-amino-3,3-dimethylbutan-2-yl)-5-bromo-4-chloro-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-(1-amino-3,3-dimethylbutan-2-yl)-5-bromo-4-chloro-2-fluorobenzenesulfonamide?
The canonical SMILES for N-(1-amino-3,3-dimethylbutan-2-yl)-5-bromo-4-chloro-2-fluorobenzenesulfonamide is CC(C)(C)C(CN)NS(=O)(=O)c1cc(Br)c(Cl)cc1F.
What is the InChIKey of N-(1-amino-3,3-dimethylbutan-2-yl)-5-bromo-4-chloro-2-fluorobenzenesulfonamide?
The InChIKey is QHCIODSOJDUVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClFN2O2S/c1-12(2,3)11(6-16)17-20(18,19)10-4-7(13)8(14)5-9(10)15/h4-5,11,17H,6,16H2,1-3H3.
What are the key properties of N-(1-amino-3,3-dimethylbutan-2-yl)-5-bromo-4-chloro-2-fluorobenzenesulfonamide?
N-(1-amino-3,3-dimethylbutan-2-yl)-5-bromo-4-chloro-2-fluorobenzenesulfonamide has a molecular weight of 387.70 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-3,3-dimethylbutan-2-yl)-5-bromo-4-chloro-2-fluorobenzenesulfonamide is sourced from PubChem (CID 174209080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).