1-(5-amino-2-bromo-4-fluorophenyl)sulfonyl-3-tert-butylurea

C11H15BrFN3O3S — CID 116646532

IUPAC1-(5-amino-2-bromo-4-fluorophenyl)sulfonyl-3-tert-butylurea
SMILESCC(C)(C)NC(=O)NS(=O)(=O)c1cc(N)c(F)cc1Br
InChIInChI=1S/C11H15BrFN3O3S/c1-11(2,3)15-10(17)16-20(18,19)9-5-8(14)7(13)4-6(9)12/h4-5H,14H2,1-3H3,(H2,15,16,17)
InChIKeyWKWARLDSWQZADY-UHFFFAOYSA-N
MW368.23 g/mol
LogP1.96
Rot. Bonds2

About 1-(5-amino-2-bromo-4-fluorophenyl)sulfonyl-3-tert-butylurea

1-(5-amino-2-bromo-4-fluorophenyl)sulfonyl-3-tert-butylurea (PubChem CID 116646532) has the molecular formula C11H15BrFN3O3S and a molecular weight of 368.23 g/mol. Its IUPAC name is 1-(5-amino-2-bromo-4-fluorophenyl)sulfonyl-3-tert-butylurea.

Molecular Properties

Compound Name1-(5-amino-2-bromo-4-fluorophenyl)sulfonyl-3-tert-butylurea
PubChem CID116646532
Molecular FormulaC11H15BrFN3O3S
Molecular Weight368.23 g/mol
Exact Mass367.00
IUPAC Name1-(5-amino-2-bromo-4-fluorophenyl)sulfonyl-3-tert-butylurea
SMILESCC(C)(C)NC(=O)NS(=O)(=O)c1cc(N)c(F)cc1Br
InChIInChI=1S/C11H15BrFN3O3S/c1-11(2,3)15-10(17)16-20(18,19)9-5-8(14)7(13)4-6(9)12/h4-5H,14H2,1-3H3,(H2,15,16,17)
InChIKeyWKWARLDSWQZADY-UHFFFAOYSA-N
XLogP1.96
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.23
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(5-amino-2-fluoro-4-methylphenyl)sulfonyl-3-tert-butylurea
CID 116646484
1-(2-amino-5-bromophenyl)sulfonyl-3-tert-butylurea
CID 116646538
1-(2-amino-4-bromophenyl)sulfonyl-3-tert-butylurea
CID 116646495
3-[(5-amino-2-bromo-4-fluorophenyl)sulfonylamino]-2,2-dimethylpropanamide
CID 106274915
3-[(5-amino-2-bromo-4-fluorophenyl)sulfonylamino]-3-methylbutanamide
CID 106095528
1-(5-amino-4-bromo-2-fluorophenyl)sulfonyl-3-propan-2-ylurea
CID 116646379
5-amino-2-bromo-N-(2,2-difluoro-3-hydroxypropyl)-4-fluorobenzenesulfonamide
CID 106165837
1-(5-amino-4-fluoro-2-methylphenyl)sulfonyl-3-propan-2-ylurea
CID 116646344
5-amino-2-bromo-4-fluoro-N-(4-hydroxybutyl)benzenesulfonamide
CID 106840238
1-tert-butyl-3-(2-chloro-5-fluorophenyl)sulfonylurea
CID 90007961
5-amino-2-bromo-N-cyclopent-3-en-1-yl-4-fluorobenzenesulfonamide
CID 113474922
5-amino-2-bromo-N-ethyl-4-fluoro-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
CID 79381757

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-2-bromo-4-fluorophenyl)sulfonyl-3-tert-butylurea?
The IUPAC name of 1-(5-amino-2-bromo-4-fluorophenyl)sulfonyl-3-tert-butylurea (CID 116646532) is 1-(5-amino-2-bromo-4-fluorophenyl)sulfonyl-3-tert-butylurea.
What is the SMILES notation for 1-(5-amino-2-bromo-4-fluorophenyl)sulfonyl-3-tert-butylurea?
The canonical SMILES for 1-(5-amino-2-bromo-4-fluorophenyl)sulfonyl-3-tert-butylurea is CC(C)(C)NC(=O)NS(=O)(=O)c1cc(N)c(F)cc1Br.
What is the InChIKey of 1-(5-amino-2-bromo-4-fluorophenyl)sulfonyl-3-tert-butylurea?
The InChIKey is WKWARLDSWQZADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrFN3O3S/c1-11(2,3)15-10(17)16-20(18,19)9-5-8(14)7(13)4-6(9)12/h4-5H,14H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-(5-amino-2-bromo-4-fluorophenyl)sulfonyl-3-tert-butylurea?
1-(5-amino-2-bromo-4-fluorophenyl)sulfonyl-3-tert-butylurea has a molecular weight of 368.23 g/mol, XLogP of 1.96, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-2-bromo-4-fluorophenyl)sulfonyl-3-tert-butylurea is sourced from PubChem (CID 116646532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).