2-[(4-bromo-3-nitrophenyl)methylamino]ethanesulfonamide

C9H12BrN3O4S — CID 43777311

IUPAC2-[(4-bromo-3-nitrophenyl)methylamino]ethanesulfonamide
SMILESNS(=O)(=O)CCNCc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C9H12BrN3O4S/c10-8-2-1-7(5-9(8)13(14)15)6-12-3-4-18(11,16)17/h1-2,5,12H,3-4,6H2,(H2,11,16,17)
InChIKeyLJUUUHWSEMJXEG-UHFFFAOYSA-N
MW338.18 g/mol
LogP0.74
Rot. Bonds6

About 2-[(4-bromo-3-nitrophenyl)methylamino]ethanesulfonamide

2-[(4-bromo-3-nitrophenyl)methylamino]ethanesulfonamide (PubChem CID 43777311) has the molecular formula C9H12BrN3O4S and a molecular weight of 338.18 g/mol. Its IUPAC name is 2-[(4-bromo-3-nitrophenyl)methylamino]ethanesulfonamide.

Molecular Properties

Compound Name2-[(4-bromo-3-nitrophenyl)methylamino]ethanesulfonamide
PubChem CID43777311
Molecular FormulaC9H12BrN3O4S
Molecular Weight338.18 g/mol
Exact Mass336.97
IUPAC Name2-[(4-bromo-3-nitrophenyl)methylamino]ethanesulfonamide
SMILESNS(=O)(=O)CCNCc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C9H12BrN3O4S/c10-8-2-1-7(5-9(8)13(14)15)6-12-3-4-18(11,16)17/h1-2,5,12H,3-4,6H2,(H2,11,16,17)
InChIKeyLJUUUHWSEMJXEG-UHFFFAOYSA-N
XLogP0.74
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.18
LogP ≤ 50.74
H-Bond Donors ≤ 52
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

N-[(4-bromo-3-nitrophenyl)methyl]-3-fluoropropan-1-amine
CID 115733081
N-[(4-bromo-3-nitrophenyl)methyl]-1-(4-bromophenyl)methanamine
CID 60781321
N-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-1-amine
CID 43222762
N-[(4-bromo-3-nitrophenyl)methyl]-2-methylsulfanylethanamine
CID 60663638
5-[(4-bromo-3-nitrophenyl)methylamino]pentan-1-ol
CID 107302954
N-[(4-bromo-3-nitrophenyl)methyl]hexan-1-amine
CID 43222797
N-[(4-bromo-3-nitrophenyl)methyl]pent-4-yn-1-amine
CID 113243563
2-[[(4-bromo-3-nitrophenyl)methylamino]methyl]phenol
CID 115603398
N-[(4-bromo-3-nitrophenyl)methyl]hydroxylamine
CID 82687440
N-[(4-bromo-3-nitrophenyl)methyl]-3-ethenoxypropan-1-amine
CID 43223136
3-[2-[(4-bromo-3-nitrophenyl)methylamino]ethyl]-1,1-dimethylurea
CID 83116397
N-[(4-bromo-3-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 43222843

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-nitrophenyl)methylamino]ethanesulfonamide?
The IUPAC name of 2-[(4-bromo-3-nitrophenyl)methylamino]ethanesulfonamide (CID 43777311) is 2-[(4-bromo-3-nitrophenyl)methylamino]ethanesulfonamide.
What is the SMILES notation for 2-[(4-bromo-3-nitrophenyl)methylamino]ethanesulfonamide?
The canonical SMILES for 2-[(4-bromo-3-nitrophenyl)methylamino]ethanesulfonamide is NS(=O)(=O)CCNCc1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(4-bromo-3-nitrophenyl)methylamino]ethanesulfonamide?
The InChIKey is LJUUUHWSEMJXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O4S/c10-8-2-1-7(5-9(8)13(14)15)6-12-3-4-18(11,16)17/h1-2,5,12H,3-4,6H2,(H2,11,16,17).
What are the key properties of 2-[(4-bromo-3-nitrophenyl)methylamino]ethanesulfonamide?
2-[(4-bromo-3-nitrophenyl)methylamino]ethanesulfonamide has a molecular weight of 338.18 g/mol, XLogP of 0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-nitrophenyl)methylamino]ethanesulfonamide is sourced from PubChem (CID 43777311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).