1-(5-amino-4-bromo-2-fluorophenyl)sulfonyl-3-propan-2-ylurea

C10H13BrFN3O3S — CID 116646379

IUPAC1-(5-amino-4-bromo-2-fluorophenyl)sulfonyl-3-propan-2-ylurea
SMILESCC(C)NC(=O)NS(=O)(=O)c1cc(N)c(Br)cc1F
InChIInChI=1S/C10H13BrFN3O3S/c1-5(2)14-10(16)15-19(17,18)9-4-8(13)6(11)3-7(9)12/h3-5H,13H2,1-2H3,(H2,14,15,16)
InChIKeyKKXKFYNLAVINSH-UHFFFAOYSA-N
MW354.20 g/mol
LogP1.57
Rot. Bonds3

About 1-(5-amino-4-bromo-2-fluorophenyl)sulfonyl-3-propan-2-ylurea

1-(5-amino-4-bromo-2-fluorophenyl)sulfonyl-3-propan-2-ylurea (PubChem CID 116646379) has the molecular formula C10H13BrFN3O3S and a molecular weight of 354.20 g/mol. Its IUPAC name is 1-(5-amino-4-bromo-2-fluorophenyl)sulfonyl-3-propan-2-ylurea.

Molecular Properties

Compound Name1-(5-amino-4-bromo-2-fluorophenyl)sulfonyl-3-propan-2-ylurea
PubChem CID116646379
Molecular FormulaC10H13BrFN3O3S
Molecular Weight354.20 g/mol
Exact Mass352.98
IUPAC Name1-(5-amino-4-bromo-2-fluorophenyl)sulfonyl-3-propan-2-ylurea
SMILESCC(C)NC(=O)NS(=O)(=O)c1cc(N)c(Br)cc1F
InChIInChI=1S/C10H13BrFN3O3S/c1-5(2)14-10(16)15-19(17,18)9-4-8(13)6(11)3-7(9)12/h3-5H,13H2,1-2H3,(H2,14,15,16)
InChIKeyKKXKFYNLAVINSH-UHFFFAOYSA-N
XLogP1.57
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 51.57
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-4-fluoro-2-methylphenyl)sulfonyl-3-propan-2-ylurea
CID 116646344
1-(5-amino-2-bromo-4-fluorophenyl)sulfonyl-3-tert-butylurea
CID 116646532
1-(2-amino-4-methylphenyl)sulfonyl-3-propan-2-ylurea
CID 116646346
5-amino-4-bromo-2-fluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide
CID 104889698
2-bromo-4-fluoro-N-propan-2-yl-5-sulfamoylbenzamide
CID 65375937
1-(5-amino-2-fluoro-4-methylphenyl)sulfonyl-3-tert-butylurea
CID 116646484
1-(5-amino-2,3-dimethylphenyl)sulfonyl-3-propan-2-ylurea
CID 116646369
5-amino-4-bromo-2-fluoro-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 116529842
5-amino-4-bromo-2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide
CID 116530284
1-[(4-amino-3-pyridinyl)sulfonyl]-3-propan-2-ylurea
CID 142675963
1-(5-amino-4-bromo-2-methylphenyl)sulfonyl-3-ethylurea
CID 114626310
2-[(2-amino-5-bromo-4-fluorophenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 106491434

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-4-bromo-2-fluorophenyl)sulfonyl-3-propan-2-ylurea?
The IUPAC name of 1-(5-amino-4-bromo-2-fluorophenyl)sulfonyl-3-propan-2-ylurea (CID 116646379) is 1-(5-amino-4-bromo-2-fluorophenyl)sulfonyl-3-propan-2-ylurea.
What is the SMILES notation for 1-(5-amino-4-bromo-2-fluorophenyl)sulfonyl-3-propan-2-ylurea?
The canonical SMILES for 1-(5-amino-4-bromo-2-fluorophenyl)sulfonyl-3-propan-2-ylurea is CC(C)NC(=O)NS(=O)(=O)c1cc(N)c(Br)cc1F.
What is the InChIKey of 1-(5-amino-4-bromo-2-fluorophenyl)sulfonyl-3-propan-2-ylurea?
The InChIKey is KKXKFYNLAVINSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrFN3O3S/c1-5(2)14-10(16)15-19(17,18)9-4-8(13)6(11)3-7(9)12/h3-5H,13H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-(5-amino-4-bromo-2-fluorophenyl)sulfonyl-3-propan-2-ylurea?
1-(5-amino-4-bromo-2-fluorophenyl)sulfonyl-3-propan-2-ylurea has a molecular weight of 354.20 g/mol, XLogP of 1.57, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-4-bromo-2-fluorophenyl)sulfonyl-3-propan-2-ylurea is sourced from PubChem (CID 116646379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).