2-[(5-bromo-2-nitrophenyl)sulfonylamino]ethylurea

C9H11BrN4O5S — CID 83110096

IUPAC2-[(5-bromo-2-nitrophenyl)sulfonylamino]ethylurea
SMILESNC(=O)NCCNS(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H11BrN4O5S/c10-6-1-2-7(14(16)17)8(5-6)20(18,19)13-4-3-12-9(11)15/h1-2,5,13H,3-4H2,(H3,11,12,15)
InChIKeyIJASJZTUQBJUMZ-UHFFFAOYSA-N
MW367.18 g/mol
LogP0.30
Rot. Bonds6

About 2-[(5-bromo-2-nitrophenyl)sulfonylamino]ethylurea

2-[(5-bromo-2-nitrophenyl)sulfonylamino]ethylurea (PubChem CID 83110096) has the molecular formula C9H11BrN4O5S and a molecular weight of 367.18 g/mol. Its IUPAC name is 2-[(5-bromo-2-nitrophenyl)sulfonylamino]ethylurea.

Molecular Properties

Compound Name2-[(5-bromo-2-nitrophenyl)sulfonylamino]ethylurea
PubChem CID83110096
Molecular FormulaC9H11BrN4O5S
Molecular Weight367.18 g/mol
Exact Mass365.96
IUPAC Name2-[(5-bromo-2-nitrophenyl)sulfonylamino]ethylurea
SMILESNC(=O)NCCNS(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H11BrN4O5S/c10-6-1-2-7(14(16)17)8(5-6)20(18,19)13-4-3-12-9(11)15/h1-2,5,13H,3-4H2,(H3,11,12,15)
InChIKeyIJASJZTUQBJUMZ-UHFFFAOYSA-N
XLogP0.30
TPSA144.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.18
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide
CID 61052286
5-bromo-N-[2-(methanesulfonamido)ethyl]-2-nitrobenzenesulfonamide
CID 61016762
4-[(5-bromo-2-nitrophenyl)sulfonylamino]butanoic acid
CID 61063298
N-(4-aminobutyl)-5-bromo-2-nitrobenzenesulfonamide;hydrochloride
CID 120583812
2-[(5-bromo-2-nitrophenyl)sulfonylamino]-N-propylacetamide
CID 61016948
N-(3-aminobutyl)-5-bromo-2-nitrobenzenesulfonamide;hydrochloride
CID 119972778
methyl 2-[(5-bromo-2-nitrophenyl)sulfonylamino]propanoate
CID 61051644
2-[(4-amino-3-nitrophenyl)sulfonylamino]ethylurea
CID 83115528
5-bromo-N-(4-methylsulfanylbutyl)-2-nitrobenzenesulfonamide
CID 115638728
5-bromo-N-(cyclopentylmethyl)-2-nitrobenzenesulfonamide
CID 61016024
5-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-nitrobenzenesulfonamide
CID 115454534
5-bromo-2-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 62196825

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-nitrophenyl)sulfonylamino]ethylurea?
The IUPAC name of 2-[(5-bromo-2-nitrophenyl)sulfonylamino]ethylurea (CID 83110096) is 2-[(5-bromo-2-nitrophenyl)sulfonylamino]ethylurea.
What is the SMILES notation for 2-[(5-bromo-2-nitrophenyl)sulfonylamino]ethylurea?
The canonical SMILES for 2-[(5-bromo-2-nitrophenyl)sulfonylamino]ethylurea is NC(=O)NCCNS(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[(5-bromo-2-nitrophenyl)sulfonylamino]ethylurea?
The InChIKey is IJASJZTUQBJUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN4O5S/c10-6-1-2-7(14(16)17)8(5-6)20(18,19)13-4-3-12-9(11)15/h1-2,5,13H,3-4H2,(H3,11,12,15).
What are the key properties of 2-[(5-bromo-2-nitrophenyl)sulfonylamino]ethylurea?
2-[(5-bromo-2-nitrophenyl)sulfonylamino]ethylurea has a molecular weight of 367.18 g/mol, XLogP of 0.30, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-nitrophenyl)sulfonylamino]ethylurea is sourced from PubChem (CID 83110096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).