N-(4-methoxy-2-nitrophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide

C19H20N4O9S — CID 3953912

IUPACN-(4-methoxy-2-nitrophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
SMILESCOc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C19H20N4O9S/c1-31-13-4-6-15(16(10-13)22(25)26)20-19(24)12-32-18-7-5-14(11-17(18)23(27)28)33(29,30)21-8-2-3-9-21/h4-7,10-11H,2-3,8-9,12H2,1H3,(H,20,24)
InChIKeyVUXPOXOFTQDUAP-UHFFFAOYSA-N
MW480.46 g/mol
LogP2.31
Rot. Bonds9

About N-(4-methoxy-2-nitrophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide

N-(4-methoxy-2-nitrophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide (PubChem CID 3953912) has the molecular formula C19H20N4O9S and a molecular weight of 480.46 g/mol. Its IUPAC name is N-(4-methoxy-2-nitrophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide.

Molecular Properties

Compound NameN-(4-methoxy-2-nitrophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
PubChem CID3953912
Molecular FormulaC19H20N4O9S
Molecular Weight480.46 g/mol
Exact Mass480.10
IUPAC NameN-(4-methoxy-2-nitrophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
SMILESCOc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C19H20N4O9S/c1-31-13-4-6-15(16(10-13)22(25)26)20-19(24)12-32-18-7-5-14(11-17(18)23(27)28)33(29,30)21-8-2-3-9-21/h4-7,10-11H,2-3,8-9,12H2,1H3,(H,20,24)
InChIKeyVUXPOXOFTQDUAP-UHFFFAOYSA-N
XLogP2.31
TPSA171.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.46
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

N-(2,3-dichlorophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 4213935
N-(4-methoxy-2-nitrophenyl)-2-(2-methyl-5-piperidin-1-ylsulfonylanilino)acetamide
CID 26438465
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-propan-2-ylacetamide
CID 4811921
N-[2-(difluoromethoxy)phenyl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 4306342
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)acetamide
CID 14226695
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-[(2S)-pentan-2-yl]acetamide
CID 7229741
N-(3-fluorophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 5172072
N-(2,4-dichlorophenyl)-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 78765457
2,4-dimethoxy-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)aniline
CID 71903822
N-(4-methylcyclohexyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 4815320
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 4313786
2-(2-acetamidophenoxy)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 7867384

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-2-nitrophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide?
The IUPAC name of N-(4-methoxy-2-nitrophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide (CID 3953912) is N-(4-methoxy-2-nitrophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide.
What is the SMILES notation for N-(4-methoxy-2-nitrophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide?
The canonical SMILES for N-(4-methoxy-2-nitrophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide is COc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-methoxy-2-nitrophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide?
The InChIKey is VUXPOXOFTQDUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O9S/c1-31-13-4-6-15(16(10-13)22(25)26)20-19(24)12-32-18-7-5-14(11-17(18)23(27)28)33(29,30)21-8-2-3-9-21/h4-7,10-11H,2-3,8-9,12H2,1H3,(H,20,24).
What are the key properties of N-(4-methoxy-2-nitrophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide?
N-(4-methoxy-2-nitrophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide has a molecular weight of 480.46 g/mol, XLogP of 2.31, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-2-nitrophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide is sourced from PubChem (CID 3953912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).