4-amino-5-methyl-2-nitro-N-(2-oxochromen-3-yl)benzenesulfonamide

C16H13N3O6S — CID 10643177

IUPAC4-amino-5-methyl-2-nitro-N-(2-oxochromen-3-yl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2cc3ccccc3oc2=O)c([N+](=O)[O-])cc1N
InChIInChI=1S/C16H13N3O6S/c1-9-6-15(13(19(21)22)8-11(9)17)26(23,24)18-12-7-10-4-2-3-5-14(10)25-16(12)20/h2-8,18H,17H2,1H3
InChIKeyJMHBUOWNRGDZOS-UHFFFAOYSA-N
MW375.36 g/mol
LogP2.39
Rot. Bonds4

About 4-amino-5-methyl-2-nitro-N-(2-oxochromen-3-yl)benzenesulfonamide

4-amino-5-methyl-2-nitro-N-(2-oxochromen-3-yl)benzenesulfonamide (PubChem CID 10643177) has the molecular formula C16H13N3O6S and a molecular weight of 375.36 g/mol. Its IUPAC name is 4-amino-5-methyl-2-nitro-N-(2-oxochromen-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-5-methyl-2-nitro-N-(2-oxochromen-3-yl)benzenesulfonamide
PubChem CID10643177
Molecular FormulaC16H13N3O6S
Molecular Weight375.36 g/mol
Exact Mass375.05
IUPAC Name4-amino-5-methyl-2-nitro-N-(2-oxochromen-3-yl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2cc3ccccc3oc2=O)c([N+](=O)[O-])cc1N
InChIInChI=1S/C16H13N3O6S/c1-9-6-15(13(19(21)22)8-11(9)17)26(23,24)18-12-7-10-4-2-3-5-14(10)25-16(12)20/h2-8,18H,17H2,1H3
InChIKeyJMHBUOWNRGDZOS-UHFFFAOYSA-N
XLogP2.39
TPSA145.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.36
LogP ≤ 52.39
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
F3179-0581
CID 6461051
N-(4-methyl-2-oxo-2H-chromen-7-yl)-2,4-dinitrobenzenesulfonamide
CID 102201205
2,4-dinitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]benzenesulfonamide
CID 144351439
N-(4-methylphenyl)-2-oxochromene-6-sulfonamide
CID 13042905
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
Methyl 2-[7-[(2,4-dinitrophenyl)sulfonylamino]-4-methyl-2-oxochromen-3-yl]acetate
CID 88850417
2-[7-[(2,4-Dinitrophenyl)sulfonylamino]-4-methyl-2-oxochromen-3-yl]acetic acid
CID 88850425
Sel-green
CID 102232158
2-amino-N-(4-methyl-2-oxochromen-3-yl)benzenesulfonamide
CID 123615632

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-methyl-2-nitro-N-(2-oxochromen-3-yl)benzenesulfonamide?
The IUPAC name of 4-amino-5-methyl-2-nitro-N-(2-oxochromen-3-yl)benzenesulfonamide (CID 10643177) is 4-amino-5-methyl-2-nitro-N-(2-oxochromen-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-amino-5-methyl-2-nitro-N-(2-oxochromen-3-yl)benzenesulfonamide?
The canonical SMILES for 4-amino-5-methyl-2-nitro-N-(2-oxochromen-3-yl)benzenesulfonamide is Cc1cc(S(=O)(=O)Nc2cc3ccccc3oc2=O)c([N+](=O)[O-])cc1N.
What is the InChIKey of 4-amino-5-methyl-2-nitro-N-(2-oxochromen-3-yl)benzenesulfonamide?
The InChIKey is JMHBUOWNRGDZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O6S/c1-9-6-15(13(19(21)22)8-11(9)17)26(23,24)18-12-7-10-4-2-3-5-14(10)25-16(12)20/h2-8,18H,17H2,1H3.
What are the key properties of 4-amino-5-methyl-2-nitro-N-(2-oxochromen-3-yl)benzenesulfonamide?
4-amino-5-methyl-2-nitro-N-(2-oxochromen-3-yl)benzenesulfonamide has a molecular weight of 375.36 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-methyl-2-nitro-N-(2-oxochromen-3-yl)benzenesulfonamide is sourced from PubChem (CID 10643177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).