2-methyl-5-nitro-N-(2-oxochromen-6-yl)benzenesulfonamide

C16H12N2O6S — CID 55865536

IUPAC2-methyl-5-nitro-N-(2-oxochromen-6-yl)benzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc2oc(=O)ccc2c1
InChIInChI=1S/C16H12N2O6S/c1-10-2-5-13(18(20)21)9-15(10)25(22,23)17-12-4-6-14-11(8-12)3-7-16(19)24-14/h2-9,17H,1H3
InChIKeyYYCXQTINIDZBPB-UHFFFAOYSA-N
MW360.35 g/mol
LogP2.81
Rot. Bonds4

About 2-methyl-5-nitro-N-(2-oxochromen-6-yl)benzenesulfonamide

2-methyl-5-nitro-N-(2-oxochromen-6-yl)benzenesulfonamide (PubChem CID 55865536) has the molecular formula C16H12N2O6S and a molecular weight of 360.35 g/mol. Its IUPAC name is 2-methyl-5-nitro-N-(2-oxochromen-6-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-5-nitro-N-(2-oxochromen-6-yl)benzenesulfonamide
PubChem CID55865536
Molecular FormulaC16H12N2O6S
Molecular Weight360.35 g/mol
Exact Mass360.04
IUPAC Name2-methyl-5-nitro-N-(2-oxochromen-6-yl)benzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc2oc(=O)ccc2c1
InChIInChI=1S/C16H12N2O6S/c1-10-2-5-13(18(20)21)9-15(10)25(22,23)17-12-4-6-14-11(8-12)3-7-16(19)24-14/h2-9,17H,1H3
InChIKeyYYCXQTINIDZBPB-UHFFFAOYSA-N
XLogP2.81
TPSA119.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

2-methyl-5-nitro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide
CID 2939868
2-methyl-N-(4-methyl-3-nitrophenyl)-5-nitrobenzenesulfonamide
CID 2796554
N-(4-iodophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2920673
4-methyl-N-(2-oxochromen-6-yl)benzenesulfonamide
CID 10425832
N-(4-fluorophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2796540
methyl 2-methyl-5-[(2-methyl-5-nitrophenyl)sulfonylamino]-1-benzofuran-3-carboxylate
CID 7113484
2,3,5,6-tetramethyl-N-(2-oxochromen-6-yl)benzenesulfonamide
CID 60578994
2-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide
CID 21173747
ethyl 2-methyl-5-[(2-methyl-5-nitrophenyl)sulfonylamino]-1-benzofuran-3-carboxylate
CID 4089737
N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-methyl-5-nitrobenzenesulfonamide
CID 40889384
2-carboxy-5-[(2-methyl-5-nitrophenyl)sulfonylamino]phenolate
CID 54725190
N-methyl-5-[(2-methyl-5-nitrophenyl)sulfonylamino]-1H-indole-2-carboxamide
CID 166221435

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-nitro-N-(2-oxochromen-6-yl)benzenesulfonamide?
The IUPAC name of 2-methyl-5-nitro-N-(2-oxochromen-6-yl)benzenesulfonamide (CID 55865536) is 2-methyl-5-nitro-N-(2-oxochromen-6-yl)benzenesulfonamide.
What is the SMILES notation for 2-methyl-5-nitro-N-(2-oxochromen-6-yl)benzenesulfonamide?
The canonical SMILES for 2-methyl-5-nitro-N-(2-oxochromen-6-yl)benzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc2oc(=O)ccc2c1.
What is the InChIKey of 2-methyl-5-nitro-N-(2-oxochromen-6-yl)benzenesulfonamide?
The InChIKey is YYCXQTINIDZBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O6S/c1-10-2-5-13(18(20)21)9-15(10)25(22,23)17-12-4-6-14-11(8-12)3-7-16(19)24-14/h2-9,17H,1H3.
What are the key properties of 2-methyl-5-nitro-N-(2-oxochromen-6-yl)benzenesulfonamide?
2-methyl-5-nitro-N-(2-oxochromen-6-yl)benzenesulfonamide has a molecular weight of 360.35 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-nitro-N-(2-oxochromen-6-yl)benzenesulfonamide is sourced from PubChem (CID 55865536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).