3-[2-[(2,5-dibromophenyl)sulfonylamino]ethyl]-1,1-dimethylurea

C11H15Br2N3O3S — CID 78953522

IUPAC3-[2-[(2,5-dibromophenyl)sulfonylamino]ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNS(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C11H15Br2N3O3S/c1-16(2)11(17)14-5-6-15-20(18,19)10-7-8(12)3-4-9(10)13/h3-4,7,15H,5-6H2,1-2H3,(H,14,17)
InChIKeyPQHNZHGWQAWUDB-UHFFFAOYSA-N
MW429.13 g/mol
LogP1.76
Rot. Bonds5

About 3-[2-[(2,5-dibromophenyl)sulfonylamino]ethyl]-1,1-dimethylurea

3-[2-[(2,5-dibromophenyl)sulfonylamino]ethyl]-1,1-dimethylurea (PubChem CID 78953522) has the molecular formula C11H15Br2N3O3S and a molecular weight of 429.13 g/mol. Its IUPAC name is 3-[2-[(2,5-dibromophenyl)sulfonylamino]ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-[(2,5-dibromophenyl)sulfonylamino]ethyl]-1,1-dimethylurea
PubChem CID78953522
Molecular FormulaC11H15Br2N3O3S
Molecular Weight429.13 g/mol
Exact Mass426.92
IUPAC Name3-[2-[(2,5-dibromophenyl)sulfonylamino]ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNS(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C11H15Br2N3O3S/c1-16(2)11(17)14-5-6-15-20(18,19)10-7-8(12)3-4-9(10)13/h3-4,7,15H,5-6H2,1-2H3,(H,14,17)
InChIKeyPQHNZHGWQAWUDB-UHFFFAOYSA-N
XLogP1.76
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.13
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(5-amino-2-bromophenyl)sulfonylamino]ethyl]-1,1-dimethylurea
CID 83108301
2,5-dibromo-N-[2-[(2,5-dibromophenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 100820102
3-[2-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]ethyl]-1,1-dimethylurea
CID 83114587
2,5-dibromo-N-(3-methylsulfonylpropyl)benzenesulfonamide
CID 47350573
3-[2-[(2-amino-4-methylphenyl)sulfonylamino]ethyl]-1,1-dimethylurea
CID 83109055
ethyl 3-[(2,5-dibromophenyl)sulfonylamino]propanoate
CID 60643187
N-benzyl-3-[(2,5-dibromophenyl)sulfonylamino]-N-methylpropanamide
CID 55334609
methyl 2-[(2,5-dibromophenyl)sulfonylamino]acetate
CID 43404988
2,5-dibromo-N-(3-bromobutyl)benzenesulfonamide
CID 114297785
3-[2-[(2-amino-5-chlorophenyl)sulfonylamino]ethyl]-1,1-dimethylurea
CID 83108543
2,5-dibromo-N-[3-(ethylamino)propyl]benzenesulfonamide
CID 43606581
N-(3-aminobutyl)-2,5-dibromobenzenesulfonamide
CID 55169700

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2,5-dibromophenyl)sulfonylamino]ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-[(2,5-dibromophenyl)sulfonylamino]ethyl]-1,1-dimethylurea (CID 78953522) is 3-[2-[(2,5-dibromophenyl)sulfonylamino]ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-[(2,5-dibromophenyl)sulfonylamino]ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-[(2,5-dibromophenyl)sulfonylamino]ethyl]-1,1-dimethylurea is CN(C)C(=O)NCCNS(=O)(=O)c1cc(Br)ccc1Br.
What is the InChIKey of 3-[2-[(2,5-dibromophenyl)sulfonylamino]ethyl]-1,1-dimethylurea?
The InChIKey is PQHNZHGWQAWUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Br2N3O3S/c1-16(2)11(17)14-5-6-15-20(18,19)10-7-8(12)3-4-9(10)13/h3-4,7,15H,5-6H2,1-2H3,(H,14,17).
What are the key properties of 3-[2-[(2,5-dibromophenyl)sulfonylamino]ethyl]-1,1-dimethylurea?
3-[2-[(2,5-dibromophenyl)sulfonylamino]ethyl]-1,1-dimethylurea has a molecular weight of 429.13 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2,5-dibromophenyl)sulfonylamino]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 78953522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).