3-amino-4-bromo-5-chloro-2-fluoro-N-hexylbenzenesulfonamide

C12H17BrClFN2O2S — CID 103077353

IUPAC3-amino-4-bromo-5-chloro-2-fluoro-N-hexylbenzenesulfonamide
SMILESCCCCCCNS(=O)(=O)c1cc(Cl)c(Br)c(N)c1F
InChIInChI=1S/C12H17BrClFN2O2S/c1-2-3-4-5-6-17-20(18,19)9-7-8(14)10(13)12(16)11(9)15/h7,17H,2-6,16H2,1H3
InChIKeyVPKUBOLPUXAWSO-UHFFFAOYSA-N
MW387.70 g/mol
LogP3.68
Rot. Bonds7

About 3-amino-4-bromo-5-chloro-2-fluoro-N-hexylbenzenesulfonamide

3-amino-4-bromo-5-chloro-2-fluoro-N-hexylbenzenesulfonamide (PubChem CID 103077353) has the molecular formula C12H17BrClFN2O2S and a molecular weight of 387.70 g/mol. Its IUPAC name is 3-amino-4-bromo-5-chloro-2-fluoro-N-hexylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-bromo-5-chloro-2-fluoro-N-hexylbenzenesulfonamide
PubChem CID103077353
Molecular FormulaC12H17BrClFN2O2S
Molecular Weight387.70 g/mol
Exact Mass385.99
IUPAC Name3-amino-4-bromo-5-chloro-2-fluoro-N-hexylbenzenesulfonamide
SMILESCCCCCCNS(=O)(=O)c1cc(Cl)c(Br)c(N)c1F
InChIInChI=1S/C12H17BrClFN2O2S/c1-2-3-4-5-6-17-20(18,19)9-7-8(14)10(13)12(16)11(9)15/h7,17H,2-6,16H2,1H3
InChIKeyVPKUBOLPUXAWSO-UHFFFAOYSA-N
XLogP3.68
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.70
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-bromo-5-chloro-N-[4-(dimethylamino)butyl]-2-fluorobenzenesulfonamide
CID 103077439
3-amino-4-bromo-5-chloro-2-fluoro-N-heptan-2-ylbenzenesulfonamide
CID 103077309
3-amino-4-bromo-5-chloro-N-(2,2-dimethylpropyl)-2-fluorobenzenesulfonamide
CID 103077381
2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]-N-propylacetamide
CID 103077297
3-amino-2-bromo-5-chloro-N-hexylbenzenesulfonamide
CID 55153848
3-amino-4-bromo-5-chloro-2-fluoro-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide
CID 103077740
3-amino-4-bromo-5-chloro-N-(2-ethoxy-2-methylpropyl)-2-fluorobenzenesulfonamide
CID 103077770
methyl 2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]acetate
CID 103077167
2,5-dichloro-N-dodecyl-4-methylbenzenesulfonamide
CID 59079350
2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 103077298
3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methylsulfinylpropyl)benzenesulfonamide
CID 103077682
3-amino-4-bromo-5-chloro-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-fluorobenzenesulfonamide
CID 103077618

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-5-chloro-2-fluoro-N-hexylbenzenesulfonamide?
The IUPAC name of 3-amino-4-bromo-5-chloro-2-fluoro-N-hexylbenzenesulfonamide (CID 103077353) is 3-amino-4-bromo-5-chloro-2-fluoro-N-hexylbenzenesulfonamide.
What is the SMILES notation for 3-amino-4-bromo-5-chloro-2-fluoro-N-hexylbenzenesulfonamide?
The canonical SMILES for 3-amino-4-bromo-5-chloro-2-fluoro-N-hexylbenzenesulfonamide is CCCCCCNS(=O)(=O)c1cc(Cl)c(Br)c(N)c1F.
What is the InChIKey of 3-amino-4-bromo-5-chloro-2-fluoro-N-hexylbenzenesulfonamide?
The InChIKey is VPKUBOLPUXAWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClFN2O2S/c1-2-3-4-5-6-17-20(18,19)9-7-8(14)10(13)12(16)11(9)15/h7,17H,2-6,16H2,1H3.
What are the key properties of 3-amino-4-bromo-5-chloro-2-fluoro-N-hexylbenzenesulfonamide?
3-amino-4-bromo-5-chloro-2-fluoro-N-hexylbenzenesulfonamide has a molecular weight of 387.70 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-5-chloro-2-fluoro-N-hexylbenzenesulfonamide is sourced from PubChem (CID 103077353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).