1-(2-amino-4,6-dibromophenyl)sulfonyl-3-butylurea

C11H15Br2N3O3S — CID 116645739

IUPAC1-(2-amino-4,6-dibromophenyl)sulfonyl-3-butylurea
SMILESCCCCNC(=O)NS(=O)(=O)c1c(N)cc(Br)cc1Br
InChIInChI=1S/C11H15Br2N3O3S/c1-2-3-4-15-11(17)16-20(18,19)10-8(13)5-7(12)6-9(10)14/h5-6H,2-4,14H2,1H3,(H2,15,16,17)
InChIKeyYUQIURAEEMDELT-UHFFFAOYSA-N
MW429.13 g/mol
LogP2.58
Rot. Bonds5

About 1-(2-amino-4,6-dibromophenyl)sulfonyl-3-butylurea

1-(2-amino-4,6-dibromophenyl)sulfonyl-3-butylurea (PubChem CID 116645739) has the molecular formula C11H15Br2N3O3S and a molecular weight of 429.13 g/mol. Its IUPAC name is 1-(2-amino-4,6-dibromophenyl)sulfonyl-3-butylurea.

Molecular Properties

Compound Name1-(2-amino-4,6-dibromophenyl)sulfonyl-3-butylurea
PubChem CID116645739
Molecular FormulaC11H15Br2N3O3S
Molecular Weight429.13 g/mol
Exact Mass426.92
IUPAC Name1-(2-amino-4,6-dibromophenyl)sulfonyl-3-butylurea
SMILESCCCCNC(=O)NS(=O)(=O)c1c(N)cc(Br)cc1Br
InChIInChI=1S/C11H15Br2N3O3S/c1-2-3-4-15-11(17)16-20(18,19)10-8(13)5-7(12)6-9(10)14/h5-6H,2-4,14H2,1H3,(H2,15,16,17)
InChIKeyYUQIURAEEMDELT-UHFFFAOYSA-N
XLogP2.58
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.13
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-amino-3-bromophenyl)sulfonyl-3-butylurea
CID 116645809
1-(5-amino-2-bromophenyl)sulfonyl-3-butylurea
CID 116645811
2-amino-4,6-dibromo-N-hexan-2-ylbenzenesulfonamide
CID 62198326
1-(5-amino-2-chloro-4-methylphenyl)sulfonyl-3-butylurea
CID 116645763
5-[(2-amino-4,6-dibromophenyl)sulfonylamino]pentanamide
CID 106233643
2-amino-4,6-dibromo-N-(3-methylsulfonylpropyl)benzenesulfonamide
CID 61125249
2-amino-4,6-dibromo-N-[2-[ethyl(methyl)amino]ethyl]benzenesulfonamide
CID 62635948
2-amino-4,6-dibromo-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 63983511
1-(4-aminophenyl)sulfonyl-3-pentylurea
CID 40714265
2-amino-4,6-dibromo-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide
CID 93081298
2-amino-4,6-dibromo-N-[(2S)-2-hydroxypropyl]benzenesulfonamide
CID 93081235
2-amino-4,6-dibromo-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide
CID 43498629

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4,6-dibromophenyl)sulfonyl-3-butylurea?
The IUPAC name of 1-(2-amino-4,6-dibromophenyl)sulfonyl-3-butylurea (CID 116645739) is 1-(2-amino-4,6-dibromophenyl)sulfonyl-3-butylurea.
What is the SMILES notation for 1-(2-amino-4,6-dibromophenyl)sulfonyl-3-butylurea?
The canonical SMILES for 1-(2-amino-4,6-dibromophenyl)sulfonyl-3-butylurea is CCCCNC(=O)NS(=O)(=O)c1c(N)cc(Br)cc1Br.
What is the InChIKey of 1-(2-amino-4,6-dibromophenyl)sulfonyl-3-butylurea?
The InChIKey is YUQIURAEEMDELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Br2N3O3S/c1-2-3-4-15-11(17)16-20(18,19)10-8(13)5-7(12)6-9(10)14/h5-6H,2-4,14H2,1H3,(H2,15,16,17).
What are the key properties of 1-(2-amino-4,6-dibromophenyl)sulfonyl-3-butylurea?
1-(2-amino-4,6-dibromophenyl)sulfonyl-3-butylurea has a molecular weight of 429.13 g/mol, XLogP of 2.58, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4,6-dibromophenyl)sulfonyl-3-butylurea is sourced from PubChem (CID 116645739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).