2-[(5-bromo-2-nitrophenyl)sulfonylamino]-N-propylacetamide

C11H14BrN3O5S — CID 61016948

IUPAC2-[(5-bromo-2-nitrophenyl)sulfonylamino]-N-propylacetamide
SMILESCCCNC(=O)CNS(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H14BrN3O5S/c1-2-5-13-11(16)7-14-21(19,20)10-6-8(12)3-4-9(10)15(17)18/h3-4,6,14H,2,5,7H2,1H3,(H,13,16)
InChIKeyRTKKQVHBZQPONQ-UHFFFAOYSA-N
MW380.22 g/mol
LogP1.16
Rot. Bonds7

About 2-[(5-bromo-2-nitrophenyl)sulfonylamino]-N-propylacetamide

2-[(5-bromo-2-nitrophenyl)sulfonylamino]-N-propylacetamide (PubChem CID 61016948) has the molecular formula C11H14BrN3O5S and a molecular weight of 380.22 g/mol. Its IUPAC name is 2-[(5-bromo-2-nitrophenyl)sulfonylamino]-N-propylacetamide.

Molecular Properties

Compound Name2-[(5-bromo-2-nitrophenyl)sulfonylamino]-N-propylacetamide
PubChem CID61016948
Molecular FormulaC11H14BrN3O5S
Molecular Weight380.22 g/mol
Exact Mass378.98
IUPAC Name2-[(5-bromo-2-nitrophenyl)sulfonylamino]-N-propylacetamide
SMILESCCCNC(=O)CNS(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H14BrN3O5S/c1-2-5-13-11(16)7-14-21(19,20)10-6-8(12)3-4-9(10)15(17)18/h3-4,6,14H,2,5,7H2,1H3,(H,13,16)
InChIKeyRTKKQVHBZQPONQ-UHFFFAOYSA-N
XLogP1.16
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.22
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-fluoro-4-nitrophenyl)sulfonylamino]-N-propylacetamide
CID 82840554
2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-N-propylacetamide
CID 17428914
5-bromo-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide
CID 61052286
2-[(5-bromo-2-nitrophenyl)sulfonylamino]ethylurea
CID 83110096
5-bromo-N-[2-(methanesulfonamido)ethyl]-2-nitrobenzenesulfonamide
CID 61016762
4-[(5-bromo-2-nitrophenyl)sulfonylamino]butanoic acid
CID 61063298
N-ethyl-2-[(3-fluoro-4-nitrophenyl)sulfonylamino]acetamide
CID 82839125
2-[(2-bromophenyl)sulfonylamino]-N-propylacetamide
CID 18192043
2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-N-propylacetamide
CID 8799951
2-[(2-bromo-4-fluorophenyl)sulfonylamino]-N-propylacetamide
CID 60824850
N-(4-aminobutyl)-5-bromo-2-nitrobenzenesulfonamide;hydrochloride
CID 120583812
4-bromo-2-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120716331

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-nitrophenyl)sulfonylamino]-N-propylacetamide?
The IUPAC name of 2-[(5-bromo-2-nitrophenyl)sulfonylamino]-N-propylacetamide (CID 61016948) is 2-[(5-bromo-2-nitrophenyl)sulfonylamino]-N-propylacetamide.
What is the SMILES notation for 2-[(5-bromo-2-nitrophenyl)sulfonylamino]-N-propylacetamide?
The canonical SMILES for 2-[(5-bromo-2-nitrophenyl)sulfonylamino]-N-propylacetamide is CCCNC(=O)CNS(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[(5-bromo-2-nitrophenyl)sulfonylamino]-N-propylacetamide?
The InChIKey is RTKKQVHBZQPONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O5S/c1-2-5-13-11(16)7-14-21(19,20)10-6-8(12)3-4-9(10)15(17)18/h3-4,6,14H,2,5,7H2,1H3,(H,13,16).
What are the key properties of 2-[(5-bromo-2-nitrophenyl)sulfonylamino]-N-propylacetamide?
2-[(5-bromo-2-nitrophenyl)sulfonylamino]-N-propylacetamide has a molecular weight of 380.22 g/mol, XLogP of 1.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-nitrophenyl)sulfonylamino]-N-propylacetamide is sourced from PubChem (CID 61016948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).