N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(2-nitroanilino)propanamide

C20H26N4O6S — CID 16962374

IUPACN-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(2-nitroanilino)propanamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CCNc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C20H26N4O6S/c1-4-23(5-2)31(28,29)15-10-11-19(30-3)17(14-15)22-20(25)12-13-21-16-8-6-7-9-18(16)24(26)27/h6-11,14,21H,4-5,12-13H2,1-3H3,(H,22,25)
InChIKeyKGHITPWMBKZYHA-UHFFFAOYSA-N
MW450.52 g/mol
LogP3.07
Rot. Bonds11

About N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(2-nitroanilino)propanamide

N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(2-nitroanilino)propanamide (PubChem CID 16962374) has the molecular formula C20H26N4O6S and a molecular weight of 450.52 g/mol. Its IUPAC name is N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(2-nitroanilino)propanamide.

Molecular Properties

Compound NameN-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(2-nitroanilino)propanamide
PubChem CID16962374
Molecular FormulaC20H26N4O6S
Molecular Weight450.52 g/mol
Exact Mass450.16
IUPAC NameN-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(2-nitroanilino)propanamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CCNc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C20H26N4O6S/c1-4-23(5-2)31(28,29)15-10-11-19(30-3)17(14-15)22-20(25)12-13-21-16-8-6-7-9-18(16)24(26)27/h6-11,14,21H,4-5,12-13H2,1-3H3,(H,22,25)
InChIKeyKGHITPWMBKZYHA-UHFFFAOYSA-N
XLogP3.07
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.07
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

N-[5-(diethylsulfamoyl)-2-ethoxyphenyl]-3-(2-nitroanilino)propanamide
CID 16962896
N-[5-(diethylsulfamoyl)-2,3-dimethylphenyl]-3-(2-nitroanilino)propanamide
CID 16962406
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-2-(naphthalen-1-ylamino)acetamide
CID 24510599
N-(4-fluoro-2-methoxyphenyl)-3-(2-nitroanilino)propanamide
CID 86926664
3-[(4-chlorophenyl)sulfonylamino]-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]propanamide
CID 17225707
N-[5-(diethylsulfamoyl)-2-phenoxyphenyl]-2-(2-nitrophenyl)acetamide
CID 42996302
N-(3,5-dimethoxyphenyl)-3-(2-nitroanilino)propanamide
CID 16962807
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-4-(methylamino)-3-nitrobenzamide
CID 4802800
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-2-methylsulfanylacetamide
CID 17407665
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-2-ethoxyacetamide
CID 2947470
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-2-phenylsulfanylacetamide
CID 2914927
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-5-nitrothiophene-2-carboxamide
CID 4878100

Frequently Asked Questions

What is the IUPAC name of N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(2-nitroanilino)propanamide?
The IUPAC name of N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(2-nitroanilino)propanamide (CID 16962374) is N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(2-nitroanilino)propanamide.
What is the SMILES notation for N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(2-nitroanilino)propanamide?
The canonical SMILES for N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(2-nitroanilino)propanamide is CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CCNc2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(2-nitroanilino)propanamide?
The InChIKey is KGHITPWMBKZYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O6S/c1-4-23(5-2)31(28,29)15-10-11-19(30-3)17(14-15)22-20(25)12-13-21-16-8-6-7-9-18(16)24(26)27/h6-11,14,21H,4-5,12-13H2,1-3H3,(H,22,25).
What are the key properties of N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(2-nitroanilino)propanamide?
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(2-nitroanilino)propanamide has a molecular weight of 450.52 g/mol, XLogP of 3.07, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(2-nitroanilino)propanamide is sourced from PubChem (CID 16962374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).