3-amino-4-bromo-5-chloro-N-(2-ethoxy-2-methylpropyl)-2-fluorobenzenesulfonamide

C12H17BrClFN2O3S — CID 103077770

IUPAC3-amino-4-bromo-5-chloro-N-(2-ethoxy-2-methylpropyl)-2-fluorobenzenesulfonamide
SMILESCCOC(C)(C)CNS(=O)(=O)c1cc(Cl)c(Br)c(N)c1F
InChIInChI=1S/C12H17BrClFN2O3S/c1-4-20-12(2,3)6-17-21(18,19)8-5-7(14)9(13)11(16)10(8)15/h5,17H,4,6,16H2,1-3H3
InChIKeyAHSXIAXXJZKRQC-UHFFFAOYSA-N
MW403.70 g/mol
LogP2.92
Rot. Bonds6

About 3-amino-4-bromo-5-chloro-N-(2-ethoxy-2-methylpropyl)-2-fluorobenzenesulfonamide

3-amino-4-bromo-5-chloro-N-(2-ethoxy-2-methylpropyl)-2-fluorobenzenesulfonamide (PubChem CID 103077770) has the molecular formula C12H17BrClFN2O3S and a molecular weight of 403.70 g/mol. Its IUPAC name is 3-amino-4-bromo-5-chloro-N-(2-ethoxy-2-methylpropyl)-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-bromo-5-chloro-N-(2-ethoxy-2-methylpropyl)-2-fluorobenzenesulfonamide
PubChem CID103077770
Molecular FormulaC12H17BrClFN2O3S
Molecular Weight403.70 g/mol
Exact Mass401.98
IUPAC Name3-amino-4-bromo-5-chloro-N-(2-ethoxy-2-methylpropyl)-2-fluorobenzenesulfonamide
SMILESCCOC(C)(C)CNS(=O)(=O)c1cc(Cl)c(Br)c(N)c1F
InChIInChI=1S/C12H17BrClFN2O3S/c1-4-20-12(2,3)6-17-21(18,19)8-5-7(14)9(13)11(16)10(8)15/h5,17H,4,6,16H2,1-3H3
InChIKeyAHSXIAXXJZKRQC-UHFFFAOYSA-N
XLogP2.92
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.70
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(2,2-dimethylpropyl)-2-fluorobenzenesulfonamide
CID 103077381
methyl 2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]acetate
CID 103077167
3-amino-4-bromo-5-chloro-2-fluoro-N-hexylbenzenesulfonamide
CID 103077353
3-amino-4-bromo-5-chloro-2-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)benzenesulfonamide
CID 106165237
4-amino-2,6-dichloro-N-(2-ethoxy-2-methylpropyl)benzenesulfonamide
CID 114940424
2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]-N-propylacetamide
CID 103077297
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-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
CID 103077389
5-amino-4-bromo-N-(2-ethoxy-2-methylpropyl)-2-methylbenzenesulfonamide
CID 114940420
3-amino-4-bromo-5-chloro-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-fluorobenzenesulfonamide
CID 103077618
3-amino-4-bromo-5-chloro-2-fluoro-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide
CID 103077740
3-amino-4-bromo-5-chloro-2-fluoro-N-[(5-methylthiophen-2-yl)methyl]benzenesulfonamide
CID 103077441

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-5-chloro-N-(2-ethoxy-2-methylpropyl)-2-fluorobenzenesulfonamide?
The IUPAC name of 3-amino-4-bromo-5-chloro-N-(2-ethoxy-2-methylpropyl)-2-fluorobenzenesulfonamide (CID 103077770) is 3-amino-4-bromo-5-chloro-N-(2-ethoxy-2-methylpropyl)-2-fluorobenzenesulfonamide.
What is the SMILES notation for 3-amino-4-bromo-5-chloro-N-(2-ethoxy-2-methylpropyl)-2-fluorobenzenesulfonamide?
The canonical SMILES for 3-amino-4-bromo-5-chloro-N-(2-ethoxy-2-methylpropyl)-2-fluorobenzenesulfonamide is CCOC(C)(C)CNS(=O)(=O)c1cc(Cl)c(Br)c(N)c1F.
What is the InChIKey of 3-amino-4-bromo-5-chloro-N-(2-ethoxy-2-methylpropyl)-2-fluorobenzenesulfonamide?
The InChIKey is AHSXIAXXJZKRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClFN2O3S/c1-4-20-12(2,3)6-17-21(18,19)8-5-7(14)9(13)11(16)10(8)15/h5,17H,4,6,16H2,1-3H3.
What are the key properties of 3-amino-4-bromo-5-chloro-N-(2-ethoxy-2-methylpropyl)-2-fluorobenzenesulfonamide?
3-amino-4-bromo-5-chloro-N-(2-ethoxy-2-methylpropyl)-2-fluorobenzenesulfonamide has a molecular weight of 403.70 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-5-chloro-N-(2-ethoxy-2-methylpropyl)-2-fluorobenzenesulfonamide is sourced from PubChem (CID 103077770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).