N-(4-methoxy-2-nitrophenyl)-9,10,10-trioxothioxanthene-3-carboxamide

C21H14N2O7S — CID 16740302

IUPACN-(4-methoxy-2-nitrophenyl)-9,10,10-trioxothioxanthene-3-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)c([N+](=O)[O-])c1
InChIInChI=1S/C21H14N2O7S/c1-30-13-7-9-16(17(11-13)23(26)27)22-21(25)12-6-8-15-19(10-12)31(28,29)18-5-3-2-4-14(18)20(15)24/h2-11H,1H3,(H,22,25)
InChIKeyRWZCNCQTSJJHNR-UHFFFAOYSA-N
MW438.42 g/mol
LogP3.23
Rot. Bonds4

About N-(4-methoxy-2-nitrophenyl)-9,10,10-trioxothioxanthene-3-carboxamide

N-(4-methoxy-2-nitrophenyl)-9,10,10-trioxothioxanthene-3-carboxamide (PubChem CID 16740302) has the molecular formula C21H14N2O7S and a molecular weight of 438.42 g/mol. Its IUPAC name is N-(4-methoxy-2-nitrophenyl)-9,10,10-trioxothioxanthene-3-carboxamide.

Molecular Properties

Compound NameN-(4-methoxy-2-nitrophenyl)-9,10,10-trioxothioxanthene-3-carboxamide
PubChem CID16740302
Molecular FormulaC21H14N2O7S
Molecular Weight438.42 g/mol
Exact Mass438.05
IUPAC NameN-(4-methoxy-2-nitrophenyl)-9,10,10-trioxothioxanthene-3-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)c([N+](=O)[O-])c1
InChIInChI=1S/C21H14N2O7S/c1-30-13-7-9-16(17(11-13)23(26)27)22-21(25)12-6-8-15-19(10-12)31(28,29)18-5-3-2-4-14(18)20(15)24/h2-11H,1H3,(H,22,25)
InChIKeyRWZCNCQTSJJHNR-UHFFFAOYSA-N
XLogP3.23
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-chloro-N-(4-methoxy-2-nitrophenyl)-3-nitrobenzamide
CID 3101370
4-bromo-N-(4-methoxy-2-nitrophenyl)benzamide
CID 2828426
N-(4-methoxy-2-nitrophenyl)-3-methylsulfanylbenzamide
CID 7565243
2-hydroxy-N-(4-methoxy-2-nitrophenyl)benzamide
CID 2798189
2-chloro-N-(4-methoxy-2-nitrophenyl)benzamide
CID 3101364
N-[2-[[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]amino]phenyl]benzamide
CID 31983699
N-(4-methoxy-2-nitrophenyl)-3-(phenylsulfamoyl)benzamide
CID 19257356
N-(4-methoxy-2-nitrophenyl)-2-methylsulfonylbenzamide
CID 7267049
N-(4-methoxy-2-nitrophenyl)-2-phenylacetamide
CID 3101369
2-N,6-N-bis(4-methoxy-2-nitrophenyl)pyridine-2,6-dicarboxamide
CID 3620305
4-[(1,3-dioxoisoindol-2-yl)amino]-N-(4-methoxyphenyl)-3-nitrobenzamide
CID 2902448
3-methoxy-N-(4-methoxy-2-nitrophenyl)naphthalene-2-carboxamide
CID 3539530

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-2-nitrophenyl)-9,10,10-trioxothioxanthene-3-carboxamide?
The IUPAC name of N-(4-methoxy-2-nitrophenyl)-9,10,10-trioxothioxanthene-3-carboxamide (CID 16740302) is N-(4-methoxy-2-nitrophenyl)-9,10,10-trioxothioxanthene-3-carboxamide.
What is the SMILES notation for N-(4-methoxy-2-nitrophenyl)-9,10,10-trioxothioxanthene-3-carboxamide?
The canonical SMILES for N-(4-methoxy-2-nitrophenyl)-9,10,10-trioxothioxanthene-3-carboxamide is COc1ccc(NC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-methoxy-2-nitrophenyl)-9,10,10-trioxothioxanthene-3-carboxamide?
The InChIKey is RWZCNCQTSJJHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O7S/c1-30-13-7-9-16(17(11-13)23(26)27)22-21(25)12-6-8-15-19(10-12)31(28,29)18-5-3-2-4-14(18)20(15)24/h2-11H,1H3,(H,22,25).
What are the key properties of N-(4-methoxy-2-nitrophenyl)-9,10,10-trioxothioxanthene-3-carboxamide?
N-(4-methoxy-2-nitrophenyl)-9,10,10-trioxothioxanthene-3-carboxamide has a molecular weight of 438.42 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-2-nitrophenyl)-9,10,10-trioxothioxanthene-3-carboxamide is sourced from PubChem (CID 16740302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).