3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide

C11H11BrClFN2O2S — CID 103077507

IUPAC3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide
SMILESC#CC(C)(C)NS(=O)(=O)c1cc(Cl)c(Br)c(N)c1F
InChIInChI=1S/C11H11BrClFN2O2S/c1-4-11(2,3)16-19(17,18)7-5-6(13)8(12)10(15)9(7)14/h1,5,16H,15H2,2-3H3
InChIKeyFJCALWXMAVUXTF-UHFFFAOYSA-N
MW369.64 g/mol
LogP2.51
Rot. Bonds3

About 3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide

3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide (PubChem CID 103077507) has the molecular formula C11H11BrClFN2O2S and a molecular weight of 369.64 g/mol. Its IUPAC name is 3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide
PubChem CID103077507
Molecular FormulaC11H11BrClFN2O2S
Molecular Weight369.64 g/mol
Exact Mass367.94
IUPAC Name3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide
SMILESC#CC(C)(C)NS(=O)(=O)c1cc(Cl)c(Br)c(N)c1F
InChIInChI=1S/C11H11BrClFN2O2S/c1-4-11(2,3)16-19(17,18)7-5-6(13)8(12)10(15)9(7)14/h1,5,16H,15H2,2-3H3
InChIKeyFJCALWXMAVUXTF-UHFFFAOYSA-N
XLogP2.51
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.64
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-bromo-5-chloro-2-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)benzenesulfonamide
CID 106181239
3-amino-4-bromo-5-chloro-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-fluorobenzenesulfonamide
CID 103077618
3-amino-2-bromo-5-chloro-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide
CID 63997482
3-amino-4-bromo-5-chloro-N-(2,2-dimethylpropyl)-2-fluorobenzenesulfonamide
CID 103077381
3-amino-4-bromo-5-chloro-2-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)benzenesulfonamide
CID 106165237
3-amino-4-bromo-5-chloro-2-fluoro-N-pyrimidin-2-ylbenzenesulfonamide
CID 103077216
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]propanamide
CID 103077289
3-amino-4-bromo-5-chloro-N-(2-ethoxy-2-methylpropyl)-2-fluorobenzenesulfonamide
CID 103077770
3-amino-4-bromo-5-chloro-2-fluoro-N-hexylbenzenesulfonamide
CID 103077353
methyl 2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]acetate
CID 103077167
methyl 2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]propanoate
CID 103077410

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide?
The IUPAC name of 3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide (CID 103077507) is 3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide is C#CC(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-(2-methylbut-3-yn-2-yl)benzenesulfonamide?
The InChIKey is FJCALWXMAVUXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClFN2O2S/c1-4-11(2,3)16-19(17,18)7-5-6(13)8(12)10(15)9(7)14/h1,5,16H,15H2,2-3H3.
What are the key properties of 3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide?
3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide has a molecular weight of 369.64 g/mol, XLogP of 2.51, 3 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-(2-methylbut-3-yn-2-yl)benzenesulfonamide is sourced from PubChem (CID 103077507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).