3-[(4-bromo-2-nitrophenyl)methylamino]propane-1-sulfonamide

C10H14BrN3O4S — CID 114385628

IUPAC3-[(4-bromo-2-nitrophenyl)methylamino]propane-1-sulfonamide
SMILESNS(=O)(=O)CCCNCc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H14BrN3O4S/c11-9-3-2-8(10(6-9)14(15)16)7-13-4-1-5-19(12,17)18/h2-3,6,13H,1,4-5,7H2,(H2,12,17,18)
InChIKeyXCPJHNLDBYTEPG-UHFFFAOYSA-N
MW352.21 g/mol
LogP1.13
Rot. Bonds7

About 3-[(4-bromo-2-nitrophenyl)methylamino]propane-1-sulfonamide

3-[(4-bromo-2-nitrophenyl)methylamino]propane-1-sulfonamide (PubChem CID 114385628) has the molecular formula C10H14BrN3O4S and a molecular weight of 352.21 g/mol. Its IUPAC name is 3-[(4-bromo-2-nitrophenyl)methylamino]propane-1-sulfonamide.

Molecular Properties

Compound Name3-[(4-bromo-2-nitrophenyl)methylamino]propane-1-sulfonamide
PubChem CID114385628
Molecular FormulaC10H14BrN3O4S
Molecular Weight352.21 g/mol
Exact Mass350.99
IUPAC Name3-[(4-bromo-2-nitrophenyl)methylamino]propane-1-sulfonamide
SMILESNS(=O)(=O)CCCNCc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H14BrN3O4S/c11-9-3-2-8(10(6-9)14(15)16)7-13-4-1-5-19(12,17)18/h2-3,6,13H,1,4-5,7H2,(H2,12,17,18)
InChIKeyXCPJHNLDBYTEPG-UHFFFAOYSA-N
XLogP1.13
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.21
LogP ≤ 51.13
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

2-[(4-bromo-2-nitrophenyl)methylamino]-N,N-dimethylethanesulfonamide
CID 106335284
N-[(4-bromo-2-nitrophenyl)methyl]-3-pyrazol-1-ylpropan-1-amine
CID 114381510
ethyl 4-[(4-bromo-2-nitrophenyl)methylamino]butanoate
CID 114381346
(4-bromo-2-nitrophenyl)methylhydrazine
CID 114380923
1-(4-bromo-2-nitrophenyl)-N-[(2-bromophenyl)methyl]methanamine
CID 114381152
N-[(4-bromo-2-nitrophenyl)methyl]-4-(2-methoxyethoxy)butan-1-amine
CID 114381520
N-[(4-bromo-2-nitrophenyl)methyl]-2-cyclopentylethanamine
CID 114381112
N-[(4-bromo-2-nitrophenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 114381150
2-[2-[(4-bromo-2-nitrophenyl)methylamino]ethoxy]ethanol
CID 114381269
N-[(4-bromo-2-nitrophenyl)methyl]-2-methylpropan-1-amine
CID 114380940
2-(4-bromo-2-nitroanilino)ethanesulfonamide
CID 43552407
N-[(4-bromo-2-nitrophenyl)methyl]prop-2-yn-1-amine
CID 114380929

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-nitrophenyl)methylamino]propane-1-sulfonamide?
The IUPAC name of 3-[(4-bromo-2-nitrophenyl)methylamino]propane-1-sulfonamide (CID 114385628) is 3-[(4-bromo-2-nitrophenyl)methylamino]propane-1-sulfonamide.
What is the SMILES notation for 3-[(4-bromo-2-nitrophenyl)methylamino]propane-1-sulfonamide?
The canonical SMILES for 3-[(4-bromo-2-nitrophenyl)methylamino]propane-1-sulfonamide is NS(=O)(=O)CCCNCc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 3-[(4-bromo-2-nitrophenyl)methylamino]propane-1-sulfonamide?
The InChIKey is XCPJHNLDBYTEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3O4S/c11-9-3-2-8(10(6-9)14(15)16)7-13-4-1-5-19(12,17)18/h2-3,6,13H,1,4-5,7H2,(H2,12,17,18).
What are the key properties of 3-[(4-bromo-2-nitrophenyl)methylamino]propane-1-sulfonamide?
3-[(4-bromo-2-nitrophenyl)methylamino]propane-1-sulfonamide has a molecular weight of 352.21 g/mol, XLogP of 1.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-nitrophenyl)methylamino]propane-1-sulfonamide is sourced from PubChem (CID 114385628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).