N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetamide

C20H26N4O7S — CID 3341221

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetamide
SMILESCOc1ccc(CCNC(=O)CNS(=O)(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C20H26N4O7S/c1-23(2)16-7-6-15(12-17(16)24(26)27)32(28,29)22-13-20(25)21-10-9-14-5-8-18(30-3)19(11-14)31-4/h5-8,11-12,22H,9-10,13H2,1-4H3,(H,21,25)
InChIKeyMIWGZCLDMRRZLA-UHFFFAOYSA-N
MW466.52 g/mol
LogP1.32
Rot. Bonds11

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetamide (PubChem CID 3341221) has the molecular formula C20H26N4O7S and a molecular weight of 466.52 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetamide
PubChem CID3341221
Molecular FormulaC20H26N4O7S
Molecular Weight466.52 g/mol
Exact Mass466.15
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetamide
SMILESCOc1ccc(CCNC(=O)CNS(=O)(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C20H26N4O7S/c1-23(2)16-7-6-15(12-17(16)24(26)27)32(28,29)22-13-20(25)21-10-9-14-5-8-18(30-3)19(11-14)31-4/h5-8,11-12,22H,9-10,13H2,1-4H3,(H,21,25)
InChIKeyMIWGZCLDMRRZLA-UHFFFAOYSA-N
XLogP1.32
TPSA140.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[(4-chlorophenyl)methyl]-2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetamide
CID 16959340
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-methylthiophen-2-yl)sulfonylamino]acetamide
CID 112994036
2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]acetamide
CID 112992289
(4-propan-2-ylphenyl)methyl 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 18280359
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(2-methylpropylsulfamoyl)phenyl]propanamide
CID 2950024
N-[3-[4-(dimethylamino)phenyl]propyl]-4-methoxy-3-nitrobenzenesulfonamide
CID 34122986
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-fluoro-2-nitrophenoxy)acetamide
CID 2690970
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-4-nitrophenoxy)acetamide
CID 1406843
[(1R)-1-phenylethyl] 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 7603470
2-(3,4-dimethoxyphenyl)-N-[2-[4-(propan-2-ylsulfamoyl)phenyl]ethyl]acetamide
CID 30125477
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-nitroquinolin-8-yl)oxyacetamide
CID 23912279
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-nitrobenzenesulfonamide
CID 26949005

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetamide (CID 3341221) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetamide is COc1ccc(CCNC(=O)CNS(=O)(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetamide?
The InChIKey is MIWGZCLDMRRZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O7S/c1-23(2)16-7-6-15(12-17(16)24(26)27)32(28,29)22-13-20(25)21-10-9-14-5-8-18(30-3)19(11-14)31-4/h5-8,11-12,22H,9-10,13H2,1-4H3,(H,21,25).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetamide has a molecular weight of 466.52 g/mol, XLogP of 1.32, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetamide is sourced from PubChem (CID 3341221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).