2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-methyl-N-[(4-methylphenyl)methyl]acetamide

C21H27N3O6S — CID 4821509

IUPAC2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OCC(=O)N(C)Cc2ccc(C)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H27N3O6S/c1-5-23(6-2)31(28,29)18-11-12-20(19(13-18)24(26)27)30-15-21(25)22(4)14-17-9-7-16(3)8-10-17/h7-13H,5-6,14-15H2,1-4H3
InChIKeyCCEKNYMMMPUMPC-UHFFFAOYSA-N
MW449.53 g/mol
LogP2.97
Rot. Bonds10

About 2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-methyl-N-[(4-methylphenyl)methyl]acetamide

2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-methyl-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 4821509) has the molecular formula C21H27N3O6S and a molecular weight of 449.53 g/mol. Its IUPAC name is 2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-methyl-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
PubChem CID4821509
Molecular FormulaC21H27N3O6S
Molecular Weight449.53 g/mol
Exact Mass449.16
IUPAC Name2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OCC(=O)N(C)Cc2ccc(C)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H27N3O6S/c1-5-23(6-2)31(28,29)18-11-12-20(19(13-18)24(26)27)30-15-21(25)22(4)14-17-9-7-16(3)8-10-17/h7-13H,5-6,14-15H2,1-4H3
InChIKeyCCEKNYMMMPUMPC-UHFFFAOYSA-N
XLogP2.97
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-methyl-N-[(4-methylphenyl)methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-methyl-N-[(4-methylphenyl)methyl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 4821510
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetate
CID 7127670
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetic acid
CID 3843135
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390256
N,N-diethyl-3-nitro-4-(3-oxobutoxy)benzenesulfonamide
CID 7569788
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(2-methylpropyl)acetamide
CID 4234441
2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 8700775
N,N-diethyl-2-(4-methylsulfonyl-2-nitrophenoxy)acetamide
CID 21209849
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(2,2,2-trifluoroethyl)acetamide
CID 4215025
4-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 24518504
N,N-diethyl-4-(2-methylpropoxy)-3-nitrobenzenesulfonamide
CID 7680375
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(propylcarbamoyl)acetamide
CID 5123407

Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-methyl-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-methyl-N-[(4-methylphenyl)methyl]acetamide (CID 4821509) is 2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-methyl-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-methyl-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-methyl-N-[(4-methylphenyl)methyl]acetamide is CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N(C)Cc2ccc(C)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-methyl-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is CCEKNYMMMPUMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6S/c1-5-23(6-2)31(28,29)18-11-12-20(19(13-18)24(26)27)30-15-21(25)22(4)14-17-9-7-16(3)8-10-17/h7-13H,5-6,14-15H2,1-4H3.
What are the key properties of 2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-methyl-N-[(4-methylphenyl)methyl]acetamide?
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-methyl-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 449.53 g/mol, XLogP of 2.97, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-methyl-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 4821509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).