4-amino-2-nitro-N-(2-oxochromen-3-yl)benzenesulfonamide

C15H11N3O6S — CID 10570565

IUPAC4-amino-2-nitro-N-(2-oxochromen-3-yl)benzenesulfonamide
SMILESNc1ccc(S(=O)(=O)Nc2cc3ccccc3oc2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H11N3O6S/c16-10-5-6-14(12(8-10)18(20)21)25(22,23)17-11-7-9-3-1-2-4-13(9)24-15(11)19/h1-8,17H,16H2
InChIKeyKTOWGOOIJSZRAE-UHFFFAOYSA-N
MW361.34 g/mol
LogP2.08
Rot. Bonds4

About 4-amino-2-nitro-N-(2-oxochromen-3-yl)benzenesulfonamide

4-amino-2-nitro-N-(2-oxochromen-3-yl)benzenesulfonamide (PubChem CID 10570565) has the molecular formula C15H11N3O6S and a molecular weight of 361.34 g/mol. Its IUPAC name is 4-amino-2-nitro-N-(2-oxochromen-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-2-nitro-N-(2-oxochromen-3-yl)benzenesulfonamide
PubChem CID10570565
Molecular FormulaC15H11N3O6S
Molecular Weight361.34 g/mol
Exact Mass361.04
IUPAC Name4-amino-2-nitro-N-(2-oxochromen-3-yl)benzenesulfonamide
SMILESNc1ccc(S(=O)(=O)Nc2cc3ccccc3oc2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H11N3O6S/c16-10-5-6-14(12(8-10)18(20)21)25(22,23)17-11-7-9-3-1-2-4-13(9)24-15(11)19/h1-8,17H,16H2
InChIKeyKTOWGOOIJSZRAE-UHFFFAOYSA-N
XLogP2.08
TPSA145.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.34
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cumarine', '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-(Ethylamino)-2-oxo-2H-chromen-3-YL]-4-nitrobenzene-1-sulfonamide
CID 20108704
N-(4-methyl-2-oxo-2H-chromen-7-yl)-2,4-dinitrobenzenesulfonamide
CID 102201205
(4-Methyl-2-oxochromen-7-yl) 2,4-dinitrobenzenesulfonate
CID 90843400
2,4-dinitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]benzenesulfonamide
CID 144351439
4-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]benzenesulfonamide
CID 144351440
4-[(3-Nitro-2-oxo-2h-chromen-4-yl)amino]benzenesulfonic acid
CID 129734305
4-((3-Nitro-2-oxo-2h-chromen-4-yl)amino)benzenesulfonamide
CID 145864456
N-(4-fluoro-3-nitrophenyl)-2-oxochromene-6-sulfonamide
CID 31397757
N-[4-(Methylamino)-2-oxo-2H-chromen-3-YL]-2-nitrobenzene-1-sulfonamide
CID 20098681
N-[4-(Methylamino)-2-oxo-2H-chromen-3-YL]-4-nitrobenzene-1-sulfonamide
CID 46248963
3-(2,4-Dinitrophenyl)sulfanyl-4-hydroxychromen-2-one
CID 54686419
N-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-2-nitrobenzenesulfonamide
CID 59139249

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-nitro-N-(2-oxochromen-3-yl)benzenesulfonamide?
The IUPAC name of 4-amino-2-nitro-N-(2-oxochromen-3-yl)benzenesulfonamide (CID 10570565) is 4-amino-2-nitro-N-(2-oxochromen-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-amino-2-nitro-N-(2-oxochromen-3-yl)benzenesulfonamide?
The canonical SMILES for 4-amino-2-nitro-N-(2-oxochromen-3-yl)benzenesulfonamide is Nc1ccc(S(=O)(=O)Nc2cc3ccccc3oc2=O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-amino-2-nitro-N-(2-oxochromen-3-yl)benzenesulfonamide?
The InChIKey is KTOWGOOIJSZRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O6S/c16-10-5-6-14(12(8-10)18(20)21)25(22,23)17-11-7-9-3-1-2-4-13(9)24-15(11)19/h1-8,17H,16H2.
What are the key properties of 4-amino-2-nitro-N-(2-oxochromen-3-yl)benzenesulfonamide?
4-amino-2-nitro-N-(2-oxochromen-3-yl)benzenesulfonamide has a molecular weight of 361.34 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-nitro-N-(2-oxochromen-3-yl)benzenesulfonamide is sourced from PubChem (CID 10570565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).