3-amino-N-(3-methoxypropyl)-2-nitrobenzenesulfonamide

C10H15N3O5S — CID 112675302

IUPAC3-amino-N-(3-methoxypropyl)-2-nitrobenzenesulfonamide
SMILESCOCCCNS(=O)(=O)c1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C10H15N3O5S/c1-18-7-3-6-12-19(16,17)9-5-2-4-8(11)10(9)13(14)15/h2,4-5,12H,3,6-7,11H2,1H3
InChIKeyVSWOJFMYBSSRQS-UHFFFAOYSA-N
MW289.31 g/mol
LogP0.49
Rot. Bonds7

About 3-amino-N-(3-methoxypropyl)-2-nitrobenzenesulfonamide

3-amino-N-(3-methoxypropyl)-2-nitrobenzenesulfonamide (PubChem CID 112675302) has the molecular formula C10H15N3O5S and a molecular weight of 289.31 g/mol. Its IUPAC name is 3-amino-N-(3-methoxypropyl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(3-methoxypropyl)-2-nitrobenzenesulfonamide
PubChem CID112675302
Molecular FormulaC10H15N3O5S
Molecular Weight289.31 g/mol
Exact Mass289.07
IUPAC Name3-amino-N-(3-methoxypropyl)-2-nitrobenzenesulfonamide
SMILESCOCCCNS(=O)(=O)c1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C10H15N3O5S/c1-18-7-3-6-12-19(16,17)9-5-2-4-8(11)10(9)13(14)15/h2,4-5,12H,3,6-7,11H2,1H3
InChIKeyVSWOJFMYBSSRQS-UHFFFAOYSA-N
XLogP0.49
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

3-amino-N-(2-ethoxyethyl)-2-nitrobenzenesulfonamide
CID 112675241
3-amino-N-(4-methylpentyl)-2-nitrobenzenesulfonamide
CID 115993613
3-amino-N-(2,2-dimethylpropyl)-2-nitrobenzenesulfonamide
CID 112675326
3-amino-N-(1-methoxypropan-2-yl)-2-nitrobenzenesulfonamide
CID 112675246
3-amino-N-(3-methoxypropyl)-N-methyl-2-nitrobenzenesulfonamide
CID 115993611
3-amino-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 115993592
3-fluoro-N-[2-(2-methoxyethylamino)ethyl]-2-nitrobenzenesulfonamide;hydrochloride
CID 120717735
3-amino-N-(2-cyclopentylethyl)-2-nitrobenzenesulfonamide
CID 115993447
3-amino-N-(cyclopentylmethyl)-2-nitrobenzenesulfonamide
CID 115993381
3-amino-2-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 115993312
2-[(3-amino-2-nitrophenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 115993428
3-amino-2-nitro-N-pentan-3-ylbenzenesulfonamide
CID 112675281

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(3-methoxypropyl)-2-nitrobenzenesulfonamide?
The IUPAC name of 3-amino-N-(3-methoxypropyl)-2-nitrobenzenesulfonamide (CID 112675302) is 3-amino-N-(3-methoxypropyl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(3-methoxypropyl)-2-nitrobenzenesulfonamide?
The canonical SMILES for 3-amino-N-(3-methoxypropyl)-2-nitrobenzenesulfonamide is COCCCNS(=O)(=O)c1cccc(N)c1[N+](=O)[O-].
What is the InChIKey of 3-amino-N-(3-methoxypropyl)-2-nitrobenzenesulfonamide?
The InChIKey is VSWOJFMYBSSRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O5S/c1-18-7-3-6-12-19(16,17)9-5-2-4-8(11)10(9)13(14)15/h2,4-5,12H,3,6-7,11H2,1H3.
What are the key properties of 3-amino-N-(3-methoxypropyl)-2-nitrobenzenesulfonamide?
3-amino-N-(3-methoxypropyl)-2-nitrobenzenesulfonamide has a molecular weight of 289.31 g/mol, XLogP of 0.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(3-methoxypropyl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 112675302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).