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

C21H28N4O5S — CID 16962406

IUPACN-[5-(diethylsulfamoyl)-2,3-dimethylphenyl]-3-(2-nitroanilino)propanamide
SMILESCCN(CC)S(=O)(=O)c1cc(C)c(C)c(NC(=O)CCNc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C21H28N4O5S/c1-5-24(6-2)31(29,30)17-13-15(3)16(4)19(14-17)23-21(26)11-12-22-18-9-7-8-10-20(18)25(27)28/h7-10,13-14,22H,5-6,11-12H2,1-4H3,(H,23,26)
InChIKeySMSLCQRZEZIEPS-UHFFFAOYSA-N
MW448.55 g/mol
LogP3.68
Rot. Bonds10

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

N-[5-(diethylsulfamoyl)-2,3-dimethylphenyl]-3-(2-nitroanilino)propanamide (PubChem CID 16962406) has the molecular formula C21H28N4O5S and a molecular weight of 448.55 g/mol. Its IUPAC name is N-[5-(diethylsulfamoyl)-2,3-dimethylphenyl]-3-(2-nitroanilino)propanamide.

Molecular Properties

Compound NameN-[5-(diethylsulfamoyl)-2,3-dimethylphenyl]-3-(2-nitroanilino)propanamide
PubChem CID16962406
Molecular FormulaC21H28N4O5S
Molecular Weight448.55 g/mol
Exact Mass448.18
IUPAC NameN-[5-(diethylsulfamoyl)-2,3-dimethylphenyl]-3-(2-nitroanilino)propanamide
SMILESCCN(CC)S(=O)(=O)c1cc(C)c(C)c(NC(=O)CCNc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C21H28N4O5S/c1-5-24(6-2)31(29,30)17-13-15(3)16(4)19(14-17)23-21(26)11-12-22-18-9-7-8-10-20(18)25(27)28/h7-10,13-14,22H,5-6,11-12H2,1-4H3,(H,23,26)
InChIKeySMSLCQRZEZIEPS-UHFFFAOYSA-N
XLogP3.68
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.68
H-Bond Donors ≤ 52
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'}

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Related Compounds

N-[5-(diethylsulfamoyl)-2-ethoxyphenyl]-3-(2-nitroanilino)propanamide
CID 16962896
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(2-nitroanilino)propanamide
CID 16962374
3-amino-N-[5-(diethylsulfamoyl)-2,3-dimethylphenyl]propanamide;hydrochloride
CID 119272848
N-(5-fluoro-2-methylphenyl)-3-(2-nitroanilino)propanamide
CID 16962362
N-[2-methyl-5-(propanoylamino)phenyl]-3-(2-nitroanilino)propanamide
CID 46478294
N,N-diethyl-3,4-dimethyl-5-[(4-methyl-3-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 24580934
3-[5-(diethylsulfamoyl)-2-oxo-1-pyridinyl]-N-(2-nitrophenyl)propanamide
CID 55578752
N-(2-bromo-4-methylphenyl)-3-(2-nitroanilino)propanamide
CID 16797523
N,N-diethyl-3-[(2-nitrophenyl)methylamino]-4-(propylamino)benzenesulfonamide
CID 78825367
2-[5-(diethylsulfamoyl)-2-(ethylamino)anilino]-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 24510897
N,N-diethyl-3-(ethylamino)-4-nitrobenzenesulfonamide
CID 82854182
4-(diethylsulfamoyl)-N-(2-nitrophenyl)thiophene-2-carboxamide
CID 2907877

Frequently Asked Questions

What is the IUPAC name of N-[5-(diethylsulfamoyl)-2,3-dimethylphenyl]-3-(2-nitroanilino)propanamide?
The IUPAC name of N-[5-(diethylsulfamoyl)-2,3-dimethylphenyl]-3-(2-nitroanilino)propanamide (CID 16962406) is N-[5-(diethylsulfamoyl)-2,3-dimethylphenyl]-3-(2-nitroanilino)propanamide.
What is the SMILES notation for N-[5-(diethylsulfamoyl)-2,3-dimethylphenyl]-3-(2-nitroanilino)propanamide?
The canonical SMILES for N-[5-(diethylsulfamoyl)-2,3-dimethylphenyl]-3-(2-nitroanilino)propanamide is CCN(CC)S(=O)(=O)c1cc(C)c(C)c(NC(=O)CCNc2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of N-[5-(diethylsulfamoyl)-2,3-dimethylphenyl]-3-(2-nitroanilino)propanamide?
The InChIKey is SMSLCQRZEZIEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5S/c1-5-24(6-2)31(29,30)17-13-15(3)16(4)19(14-17)23-21(26)11-12-22-18-9-7-8-10-20(18)25(27)28/h7-10,13-14,22H,5-6,11-12H2,1-4H3,(H,23,26).
What are the key properties of N-[5-(diethylsulfamoyl)-2,3-dimethylphenyl]-3-(2-nitroanilino)propanamide?
N-[5-(diethylsulfamoyl)-2,3-dimethylphenyl]-3-(2-nitroanilino)propanamide has a molecular weight of 448.55 g/mol, XLogP of 3.68, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(diethylsulfamoyl)-2,3-dimethylphenyl]-3-(2-nitroanilino)propanamide is sourced from PubChem (CID 16962406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).