N-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-2-nitrobenzenesulfonamide

C16H12N2O7S — CID 59139249

IUPACN-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-2-nitrobenzenesulfonamide
SMILESCc1c(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c(=O)oc2cc(O)ccc12
InChIInChI=1S/C16H12N2O7S/c1-9-11-7-6-10(19)8-13(11)25-16(20)15(9)17-26(23,24)14-5-3-2-4-12(14)18(21)22/h2-8,17,19H,1H3
InChIKeyXQFJCZQHGSFNOW-UHFFFAOYSA-N
MW376.35 g/mol
LogP2.52
Rot. Bonds4

About N-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-2-nitrobenzenesulfonamide

N-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-2-nitrobenzenesulfonamide (PubChem CID 59139249) has the molecular formula C16H12N2O7S and a molecular weight of 376.35 g/mol. Its IUPAC name is N-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-2-nitrobenzenesulfonamide
PubChem CID59139249
Molecular FormulaC16H12N2O7S
Molecular Weight376.35 g/mol
Exact Mass376.04
IUPAC NameN-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-2-nitrobenzenesulfonamide
SMILESCc1c(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c(=O)oc2cc(O)ccc12
InChIInChI=1S/C16H12N2O7S/c1-9-11-7-6-10(19)8-13(11)25-16(20)15(9)17-26(23,24)14-5-3-2-4-12(14)18(21)22/h2-8,17,19H,1H3
InChIKeyXQFJCZQHGSFNOW-UHFFFAOYSA-N
XLogP2.52
TPSA139.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.35
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

N-(2,6-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 3266243
N-(3,5-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 779865
N-(5-methyl-1,2-oxazol-3-yl)-2-nitrobenzenesulfonamide
CID 694816
N-(2-methylphenyl)-2-nitrobenzenesulfonamide
CID 786523
3-[(3-amino-2-fluorophenyl)methyl]-7-hydroxy-4-methylchromen-2-one;3-[(2-fluoro-3-nitrophenyl)methyl]-7-hydroxy-4-methylchromen-2-one
CID 158586516
7-hydroxy-3,4-dinitrochromen-2-one
CID 87998789
2-nitro-N-(2-nitrophenyl)benzenesulfonamide
CID 2827773
N-(3-aminophenyl)-7-hydroxy-4-methyl-2-oxochromene-3-sulfonamide
CID 87181222
7-hydroxy-4-methylchromen-2-one;methanesulfonic acid
CID 88677960
7-hydroxy-3-[(7-hydroxy-4-methyl-2-oxochromen-3-yl)methyl]-4-methylchromen-2-one
CID 10473941
7-hydroxy-4-methyl-3-phosphanylchromen-2-one
CID 88515701
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-nitrobenzenesulfonamide
CID 43547583

Frequently Asked Questions

What is the IUPAC name of N-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-2-nitrobenzenesulfonamide?
The IUPAC name of N-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-2-nitrobenzenesulfonamide (CID 59139249) is N-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-2-nitrobenzenesulfonamide is Cc1c(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c(=O)oc2cc(O)ccc12.
What is the InChIKey of N-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-2-nitrobenzenesulfonamide?
The InChIKey is XQFJCZQHGSFNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O7S/c1-9-11-7-6-10(19)8-13(11)25-16(20)15(9)17-26(23,24)14-5-3-2-4-12(14)18(21)22/h2-8,17,19H,1H3.
What are the key properties of N-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-2-nitrobenzenesulfonamide?
N-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-2-nitrobenzenesulfonamide has a molecular weight of 376.35 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 59139249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).