5-methoxy-4-(2-methoxyethoxy)-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]-2-nitrobenzamide

C21H27N3O8S — CID 55466784

IUPAC5-methoxy-4-(2-methoxyethoxy)-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]-2-nitrobenzamide
SMILESCOCCOc1cc([N+](=O)[O-])c(C(=O)Nc2ccc(S(=O)(=O)N(C)C(C)C)cc2)cc1OC
InChIInChI=1S/C21H27N3O8S/c1-14(2)23(3)33(28,29)16-8-6-15(7-9-16)22-21(25)17-12-19(31-5)20(32-11-10-30-4)13-18(17)24(26)27/h6-9,12-14H,10-11H2,1-5H3,(H,22,25)
InChIKeyOWWNLILXIFCFCV-UHFFFAOYSA-N
MW481.53 g/mol
LogP2.91
Rot. Bonds11

About 5-methoxy-4-(2-methoxyethoxy)-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]-2-nitrobenzamide

5-methoxy-4-(2-methoxyethoxy)-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]-2-nitrobenzamide (PubChem CID 55466784) has the molecular formula C21H27N3O8S and a molecular weight of 481.53 g/mol. Its IUPAC name is 5-methoxy-4-(2-methoxyethoxy)-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]-2-nitrobenzamide.

Molecular Properties

Compound Name5-methoxy-4-(2-methoxyethoxy)-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]-2-nitrobenzamide
PubChem CID55466784
Molecular FormulaC21H27N3O8S
Molecular Weight481.53 g/mol
Exact Mass481.15
IUPAC Name5-methoxy-4-(2-methoxyethoxy)-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]-2-nitrobenzamide
SMILESCOCCOc1cc([N+](=O)[O-])c(C(=O)Nc2ccc(S(=O)(=O)N(C)C(C)C)cc2)cc1OC
InChIInChI=1S/C21H27N3O8S/c1-14(2)23(3)33(28,29)16-8-6-15(7-9-16)22-21(25)17-12-19(31-5)20(32-11-10-30-4)13-18(17)24(26)27/h6-9,12-14H,10-11H2,1-5H3,(H,22,25)
InChIKeyOWWNLILXIFCFCV-UHFFFAOYSA-N
XLogP2.91
TPSA137.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

5-methoxy-4-(2-methoxyethoxy)-N-[4-(2-methoxyphenoxy)phenyl]-2-nitrobenzamide
CID 24563404
4-ethoxy-N-[4-[ethyl(propan-2-yl)amino]phenyl]-5-methoxy-2-nitrobenzamide
CID 25392093
5-ethoxy-4-methoxy-N-[4-(2-methylpropanoylamino)phenyl]-2-nitrobenzamide
CID 42122425
N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 24677175
1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethanone
CID 10539898
N-(4-bromophenyl)-4,5-dimethoxy-2-nitrobenzamide
CID 1350567
N-[6-(dimethylamino)-3-pyridinyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 30295546
5-fluoro-2-methoxy-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]benzamide
CID 31120180
S-[4-[(4,5-dimethoxy-2-nitrobenzoyl)amino]phenyl] N,N-dimethylcarbamothioate
CID 56532915
5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide
CID 46585062
2,3,4-trimethoxy-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]benzamide
CID 9219948
4-ethoxy-5-methoxy-2-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 9255470

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-(2-methoxyethoxy)-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]-2-nitrobenzamide?
The IUPAC name of 5-methoxy-4-(2-methoxyethoxy)-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]-2-nitrobenzamide (CID 55466784) is 5-methoxy-4-(2-methoxyethoxy)-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]-2-nitrobenzamide.
What is the SMILES notation for 5-methoxy-4-(2-methoxyethoxy)-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]-2-nitrobenzamide?
The canonical SMILES for 5-methoxy-4-(2-methoxyethoxy)-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]-2-nitrobenzamide is COCCOc1cc([N+](=O)[O-])c(C(=O)Nc2ccc(S(=O)(=O)N(C)C(C)C)cc2)cc1OC.
What is the InChIKey of 5-methoxy-4-(2-methoxyethoxy)-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]-2-nitrobenzamide?
The InChIKey is OWWNLILXIFCFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O8S/c1-14(2)23(3)33(28,29)16-8-6-15(7-9-16)22-21(25)17-12-19(31-5)20(32-11-10-30-4)13-18(17)24(26)27/h6-9,12-14H,10-11H2,1-5H3,(H,22,25).
What are the key properties of 5-methoxy-4-(2-methoxyethoxy)-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]-2-nitrobenzamide?
5-methoxy-4-(2-methoxyethoxy)-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]-2-nitrobenzamide has a molecular weight of 481.53 g/mol, XLogP of 2.91, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-(2-methoxyethoxy)-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]-2-nitrobenzamide is sourced from PubChem (CID 55466784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).