3-amino-4-bromo-5-chloro-2-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)benzenesulfonamide

C12H17BrClFN2O3S — CID 106181239

IUPAC3-amino-4-bromo-5-chloro-2-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)benzenesulfonamide
SMILESCC(C)(O)C(C)(C)NS(=O)(=O)c1cc(Cl)c(Br)c(N)c1F
InChIInChI=1S/C12H17BrClFN2O3S/c1-11(2,12(3,4)18)17-21(19,20)7-5-6(14)8(13)10(16)9(7)15/h5,17-18H,16H2,1-4H3
InChIKeyXSJWIZHTADTEFZ-UHFFFAOYSA-N
MW403.70 g/mol
LogP2.65
Rot. Bonds4

About 3-amino-4-bromo-5-chloro-2-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)benzenesulfonamide

3-amino-4-bromo-5-chloro-2-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)benzenesulfonamide (PubChem CID 106181239) has the molecular formula C12H17BrClFN2O3S and a molecular weight of 403.70 g/mol. Its IUPAC name is 3-amino-4-bromo-5-chloro-2-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-bromo-5-chloro-2-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)benzenesulfonamide
PubChem CID106181239
Molecular FormulaC12H17BrClFN2O3S
Molecular Weight403.70 g/mol
Exact Mass401.98
IUPAC Name3-amino-4-bromo-5-chloro-2-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)benzenesulfonamide
SMILESCC(C)(O)C(C)(C)NS(=O)(=O)c1cc(Cl)c(Br)c(N)c1F
InChIInChI=1S/C12H17BrClFN2O3S/c1-11(2,12(3,4)18)17-21(19,20)7-5-6(14)8(13)10(16)9(7)15/h5,17-18H,16H2,1-4H3
InChIKeyXSJWIZHTADTEFZ-UHFFFAOYSA-N
XLogP2.65
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.70
LogP ≤ 52.65
H-Bond Donors ≤ 53
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-(1,3-dihydroxy-2-methylpropan-2-yl)-2-fluorobenzenesulfonamide
CID 103077618
3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide
CID 103077507
3-amino-4-bromo-5-chloro-2-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)benzenesulfonamide
CID 106165237
3-amino-4-bromo-5-chloro-N-(2,2-dimethylpropyl)-2-fluorobenzenesulfonamide
CID 103077381
2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]propanamide
CID 103077289
methyl 2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]propanoate
CID 103077410
methyl 2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]acetate
CID 103077167
3-amino-4-bromo-N-but-3-en-2-yl-5-chloro-2-fluorobenzenesulfonamide
CID 103077680
2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]-N,N-dimethylpropanamide
CID 103077310
2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 103077298
3-amino-4-bromo-5-chloro-N-(2-ethoxy-2-methylpropyl)-2-fluorobenzenesulfonamide
CID 103077770
4-amino-2,6-dichloro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)benzenesulfonamide
CID 106181184

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-5-chloro-2-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 3-amino-4-bromo-5-chloro-2-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)benzenesulfonamide (CID 106181239) is 3-amino-4-bromo-5-chloro-2-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-bromo-5-chloro-2-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-bromo-5-chloro-2-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)benzenesulfonamide is CC(C)(O)C(C)(C)NS(=O)(=O)c1cc(Cl)c(Br)c(N)c1F.
What is the InChIKey of 3-amino-4-bromo-5-chloro-2-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)benzenesulfonamide?
The InChIKey is XSJWIZHTADTEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClFN2O3S/c1-11(2,12(3,4)18)17-21(19,20)7-5-6(14)8(13)10(16)9(7)15/h5,17-18H,16H2,1-4H3.
What are the key properties of 3-amino-4-bromo-5-chloro-2-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)benzenesulfonamide?
3-amino-4-bromo-5-chloro-2-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)benzenesulfonamide has a molecular weight of 403.70 g/mol, XLogP of 2.65, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-5-chloro-2-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 106181239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).