2-(2-nitro-4-sulfamoylphenoxy)-N-[(4-phenyloxan-4-yl)methyl]acetamide

C20H23N3O7S — CID 55868096

IUPAC2-(2-nitro-4-sulfamoylphenoxy)-N-[(4-phenyloxan-4-yl)methyl]acetamide
SMILESNS(=O)(=O)c1ccc(OCC(=O)NCC2(c3ccccc3)CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H23N3O7S/c21-31(27,28)16-6-7-18(17(12-16)23(25)26)30-13-19(24)22-14-20(8-10-29-11-9-20)15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2,(H,22,24)(H2,21,27,28)
InChIKeyOYNXEKLNKALHLR-UHFFFAOYSA-N
MW449.49 g/mol
LogP1.49
Rot. Bonds8

About 2-(2-nitro-4-sulfamoylphenoxy)-N-[(4-phenyloxan-4-yl)methyl]acetamide

2-(2-nitro-4-sulfamoylphenoxy)-N-[(4-phenyloxan-4-yl)methyl]acetamide (PubChem CID 55868096) has the molecular formula C20H23N3O7S and a molecular weight of 449.49 g/mol. Its IUPAC name is 2-(2-nitro-4-sulfamoylphenoxy)-N-[(4-phenyloxan-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(2-nitro-4-sulfamoylphenoxy)-N-[(4-phenyloxan-4-yl)methyl]acetamide
PubChem CID55868096
Molecular FormulaC20H23N3O7S
Molecular Weight449.49 g/mol
Exact Mass449.13
IUPAC Name2-(2-nitro-4-sulfamoylphenoxy)-N-[(4-phenyloxan-4-yl)methyl]acetamide
SMILESNS(=O)(=O)c1ccc(OCC(=O)NCC2(c3ccccc3)CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H23N3O7S/c21-31(27,28)16-6-7-18(17(12-16)23(25)26)30-13-19(24)22-14-20(8-10-29-11-9-20)15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2,(H,22,24)(H2,21,27,28)
InChIKeyOYNXEKLNKALHLR-UHFFFAOYSA-N
XLogP1.49
TPSA150.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 51.49
H-Bond Donors ≤ 52
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

2-(5-methyl-2-nitrophenoxy)-N-[(4-phenyloxan-4-yl)methyl]acetamide
CID 47057881
[2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 2-methoxy-5-sulfamoylbenzoate
CID 30238743
N-(3-iodophenyl)-2-(2-nitro-4-sulfamoylphenoxy)acetamide
CID 55528382
N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-(2-nitro-4-sulfamoylphenoxy)acetamide
CID 55528317
[2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 2-methyl-5-sulfamoylbenzoate
CID 55525907
N-(4-fluorophenyl)-2-(2-nitro-4-sulfamoylphenoxy)acetamide
CID 55529140
4-ethoxy-3-nitro-N-[(1-phenylcyclopropyl)methyl]benzamide
CID 51317283
2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)acetic acid
CID 16771112
3-amino-N-[(4-phenyloxan-4-yl)methyl]butanamide
CID 119731118
N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-(2-methoxyphenoxy)acetamide
CID 51125078
N-(2-methyl-6-propan-2-ylphenyl)-2-(2-nitro-4-sulfamoylphenoxy)acetamide
CID 55527923
2-(2,4-dichlorophenoxy)-N-[(1-phenylcyclopropyl)methyl]acetamide
CID 42145569

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitro-4-sulfamoylphenoxy)-N-[(4-phenyloxan-4-yl)methyl]acetamide?
The IUPAC name of 2-(2-nitro-4-sulfamoylphenoxy)-N-[(4-phenyloxan-4-yl)methyl]acetamide (CID 55868096) is 2-(2-nitro-4-sulfamoylphenoxy)-N-[(4-phenyloxan-4-yl)methyl]acetamide.
What is the SMILES notation for 2-(2-nitro-4-sulfamoylphenoxy)-N-[(4-phenyloxan-4-yl)methyl]acetamide?
The canonical SMILES for 2-(2-nitro-4-sulfamoylphenoxy)-N-[(4-phenyloxan-4-yl)methyl]acetamide is NS(=O)(=O)c1ccc(OCC(=O)NCC2(c3ccccc3)CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(2-nitro-4-sulfamoylphenoxy)-N-[(4-phenyloxan-4-yl)methyl]acetamide?
The InChIKey is OYNXEKLNKALHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O7S/c21-31(27,28)16-6-7-18(17(12-16)23(25)26)30-13-19(24)22-14-20(8-10-29-11-9-20)15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2,(H,22,24)(H2,21,27,28).
What are the key properties of 2-(2-nitro-4-sulfamoylphenoxy)-N-[(4-phenyloxan-4-yl)methyl]acetamide?
2-(2-nitro-4-sulfamoylphenoxy)-N-[(4-phenyloxan-4-yl)methyl]acetamide has a molecular weight of 449.49 g/mol, XLogP of 1.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitro-4-sulfamoylphenoxy)-N-[(4-phenyloxan-4-yl)methyl]acetamide is sourced from PubChem (CID 55868096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).