3-(1-benzofuran-2-ylmethylamino)-2-nitrobenzenesulfonamide

C15H13N3O5S — CID 75522217

IUPAC3-(1-benzofuran-2-ylmethylamino)-2-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1cccc(NCc2cc3ccccc3o2)c1[N+](=O)[O-]
InChIInChI=1S/C15H13N3O5S/c16-24(21,22)14-7-3-5-12(15(14)18(19)20)17-9-11-8-10-4-1-2-6-13(10)23-11/h1-8,17H,9H2,(H2,16,21,22)
InChIKeyIKCHJMHNBSCBGT-UHFFFAOYSA-N
MW347.35 g/mol
LogP2.60
Rot. Bonds5

About 3-(1-benzofuran-2-ylmethylamino)-2-nitrobenzenesulfonamide

3-(1-benzofuran-2-ylmethylamino)-2-nitrobenzenesulfonamide (PubChem CID 75522217) has the molecular formula C15H13N3O5S and a molecular weight of 347.35 g/mol. Its IUPAC name is 3-(1-benzofuran-2-ylmethylamino)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-(1-benzofuran-2-ylmethylamino)-2-nitrobenzenesulfonamide
PubChem CID75522217
Molecular FormulaC15H13N3O5S
Molecular Weight347.35 g/mol
Exact Mass347.06
IUPAC Name3-(1-benzofuran-2-ylmethylamino)-2-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1cccc(NCc2cc3ccccc3o2)c1[N+](=O)[O-]
InChIInChI=1S/C15H13N3O5S/c16-24(21,22)14-7-3-5-12(15(14)18(19)20)17-9-11-8-10-4-1-2-6-13(10)23-11/h1-8,17H,9H2,(H2,16,21,22)
InChIKeyIKCHJMHNBSCBGT-UHFFFAOYSA-N
XLogP2.60
TPSA128.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-(1-benzofuran-2-ylmethyl)-2-bromo-4-nitroaniline
CID 43742194
N-(1-benzofuran-2-ylmethyl)-2-fluoro-5-nitroaniline
CID 43719003
3-(2,2-diphenylethylamino)-2-nitrobenzenesulfonamide
CID 133442145
3-[2-(3-fluorophenyl)ethylamino]-2-nitrobenzenesulfonamide
CID 75477742
2-[2-(1-benzofuran-2-ylmethylamino)phenyl]acetamide
CID 43738402
2-nitro-3-(3-phenylprop-2-enylamino)benzenesulfonamide
CID 91941586
N-(1-benzofuran-2-ylmethyl)quinolin-8-amine
CID 30056544
N-(1-benzofuran-2-ylmethyl)-2,4-dibromoaniline
CID 43683009
3-[(1-methylcyclobutyl)methylamino]-2-nitrobenzenesulfonamide
CID 86790973
N-(1-benzofuran-2-ylmethyl)-3-bromo-2-(methoxymethyl)aniline
CID 61166186
3-[(2-cyclopropyl-2-hydroxyethyl)amino]-2-nitrobenzenesulfonamide
CID 133443248
3-[(4-imidazol-1-ylphenyl)methylamino]-2-nitrobenzenesulfonamide
CID 133454757

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-ylmethylamino)-2-nitrobenzenesulfonamide?
The IUPAC name of 3-(1-benzofuran-2-ylmethylamino)-2-nitrobenzenesulfonamide (CID 75522217) is 3-(1-benzofuran-2-ylmethylamino)-2-nitrobenzenesulfonamide.
What is the SMILES notation for 3-(1-benzofuran-2-ylmethylamino)-2-nitrobenzenesulfonamide?
The canonical SMILES for 3-(1-benzofuran-2-ylmethylamino)-2-nitrobenzenesulfonamide is NS(=O)(=O)c1cccc(NCc2cc3ccccc3o2)c1[N+](=O)[O-].
What is the InChIKey of 3-(1-benzofuran-2-ylmethylamino)-2-nitrobenzenesulfonamide?
The InChIKey is IKCHJMHNBSCBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O5S/c16-24(21,22)14-7-3-5-12(15(14)18(19)20)17-9-11-8-10-4-1-2-6-13(10)23-11/h1-8,17H,9H2,(H2,16,21,22).
What are the key properties of 3-(1-benzofuran-2-ylmethylamino)-2-nitrobenzenesulfonamide?
3-(1-benzofuran-2-ylmethylamino)-2-nitrobenzenesulfonamide has a molecular weight of 347.35 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-ylmethylamino)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 75522217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).