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

C21H28N4O6S — CID 16962896

IUPACN-[5-(diethylsulfamoyl)-2-ethoxyphenyl]-3-(2-nitroanilino)propanamide
SMILESCCOc1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)CCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H28N4O6S/c1-4-24(5-2)32(29,30)16-11-12-20(31-6-3)18(15-16)23-21(26)13-14-22-17-9-7-8-10-19(17)25(27)28/h7-12,15,22H,4-6,13-14H2,1-3H3,(H,23,26)
InChIKeyUYCLPRNEVSSOAD-UHFFFAOYSA-N
MW464.54 g/mol
LogP3.46
Rot. Bonds12

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

N-[5-(diethylsulfamoyl)-2-ethoxyphenyl]-3-(2-nitroanilino)propanamide (PubChem CID 16962896) has the molecular formula C21H28N4O6S and a molecular weight of 464.54 g/mol. Its IUPAC name is N-[5-(diethylsulfamoyl)-2-ethoxyphenyl]-3-(2-nitroanilino)propanamide.

Molecular Properties

Compound NameN-[5-(diethylsulfamoyl)-2-ethoxyphenyl]-3-(2-nitroanilino)propanamide
PubChem CID16962896
Molecular FormulaC21H28N4O6S
Molecular Weight464.54 g/mol
Exact Mass464.17
IUPAC NameN-[5-(diethylsulfamoyl)-2-ethoxyphenyl]-3-(2-nitroanilino)propanamide
SMILESCCOc1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)CCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H28N4O6S/c1-4-24(5-2)32(29,30)16-11-12-20(31-6-3)18(15-16)23-21(26)13-14-22-17-9-7-8-10-19(17)25(27)28/h7-12,15,22H,4-6,13-14H2,1-3H3,(H,23,26)
InChIKeyUYCLPRNEVSSOAD-UHFFFAOYSA-N
XLogP3.46
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 53.46
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-methoxyphenyl]-3-(2-nitroanilino)propanamide
CID 16962374
N-[5-(diethylsulfamoyl)-2,3-dimethylphenyl]-3-(2-nitroanilino)propanamide
CID 16962406
N-[5-(diethylsulfamoyl)-2-ethoxyphenyl]-2-methyl-3-nitrobenzamide
CID 26891825
4-amino-N-[5-(diethylsulfamoyl)-2-ethoxyphenyl]butanamide;hydrochloride
CID 119268072
N-[5-(diethylsulfamoyl)-2-ethoxyphenyl]-2-(methylamino)acetamide
CID 119683526
N-[5-(diethylsulfamoyl)-2-phenoxyphenyl]-2-(2-nitrophenyl)acetamide
CID 42996302
2-(2-chlorophenyl)-N-[5-(diethylsulfamoyl)-2-ethoxyphenyl]acetamide
CID 8501669
N-[5-(diethylsulfamoyl)-2-ethoxyphenyl]-3-(2-fluorophenyl)sulfanylpropanamide
CID 24509301
N-[5-(diethylsulfamoyl)-2-ethoxyphenyl]-4-(4-fluorophenoxy)butanamide
CID 46535117
N-[5-(diethylsulfamoyl)-2-ethoxyphenyl]-2,2-diphenylacetamide
CID 26891804
2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]-N-(2-ethoxyphenyl)acetamide
CID 45373932
N-ethoxy-3-(2-nitroanilino)propanamide
CID 51337314

Frequently Asked Questions

What is the IUPAC name of N-[5-(diethylsulfamoyl)-2-ethoxyphenyl]-3-(2-nitroanilino)propanamide?
The IUPAC name of N-[5-(diethylsulfamoyl)-2-ethoxyphenyl]-3-(2-nitroanilino)propanamide (CID 16962896) is N-[5-(diethylsulfamoyl)-2-ethoxyphenyl]-3-(2-nitroanilino)propanamide.
What is the SMILES notation for N-[5-(diethylsulfamoyl)-2-ethoxyphenyl]-3-(2-nitroanilino)propanamide?
The canonical SMILES for N-[5-(diethylsulfamoyl)-2-ethoxyphenyl]-3-(2-nitroanilino)propanamide is CCOc1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)CCNc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[5-(diethylsulfamoyl)-2-ethoxyphenyl]-3-(2-nitroanilino)propanamide?
The InChIKey is UYCLPRNEVSSOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O6S/c1-4-24(5-2)32(29,30)16-11-12-20(31-6-3)18(15-16)23-21(26)13-14-22-17-9-7-8-10-19(17)25(27)28/h7-12,15,22H,4-6,13-14H2,1-3H3,(H,23,26).
What are the key properties of N-[5-(diethylsulfamoyl)-2-ethoxyphenyl]-3-(2-nitroanilino)propanamide?
N-[5-(diethylsulfamoyl)-2-ethoxyphenyl]-3-(2-nitroanilino)propanamide has a molecular weight of 464.54 g/mol, XLogP of 3.46, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(diethylsulfamoyl)-2-ethoxyphenyl]-3-(2-nitroanilino)propanamide is sourced from PubChem (CID 16962896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).