N,N-diethyl-4-[(6-imidazol-1-yl-5-nitropyrimidin-4-yl)amino]benzenesulfonamide

C17H19N7O4S — CID 22527923

IUPACN,N-diethyl-4-[(6-imidazol-1-yl-5-nitropyrimidin-4-yl)amino]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Nc2ncnc(-n3ccnc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C17H19N7O4S/c1-3-23(4-2)29(27,28)14-7-5-13(6-8-14)21-16-15(24(25)26)17(20-11-19-16)22-10-9-18-12-22/h5-12H,3-4H2,1-2H3,(H,19,20,21)
InChIKeyLDDGXCWLEGULLM-UHFFFAOYSA-N
MW417.45 g/mol
LogP2.34
Rot. Bonds8

About N,N-diethyl-4-[(6-imidazol-1-yl-5-nitropyrimidin-4-yl)amino]benzenesulfonamide

N,N-diethyl-4-[(6-imidazol-1-yl-5-nitropyrimidin-4-yl)amino]benzenesulfonamide (PubChem CID 22527923) has the molecular formula C17H19N7O4S and a molecular weight of 417.45 g/mol. Its IUPAC name is N,N-diethyl-4-[(6-imidazol-1-yl-5-nitropyrimidin-4-yl)amino]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[(6-imidazol-1-yl-5-nitropyrimidin-4-yl)amino]benzenesulfonamide
PubChem CID22527923
Molecular FormulaC17H19N7O4S
Molecular Weight417.45 g/mol
Exact Mass417.12
IUPAC NameN,N-diethyl-4-[(6-imidazol-1-yl-5-nitropyrimidin-4-yl)amino]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Nc2ncnc(-n3ccnc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C17H19N7O4S/c1-3-23(4-2)29(27,28)14-7-5-13(6-8-14)21-16-15(24(25)26)17(20-11-19-16)22-10-9-18-12-22/h5-12H,3-4H2,1-2H3,(H,19,20,21)
InChIKeyLDDGXCWLEGULLM-UHFFFAOYSA-N
XLogP2.34
TPSA136.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

4-[[6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 22527926
N,N-diethyl-4-[[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide
CID 23490287
N,N-diethyl-4-[[5-nitro-6-(pyridin-3-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 22527787
N,N-diethyl-4-[[5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 23487521
N-ethyl-6-imidazol-1-yl-5-nitropyrimidin-4-amine
CID 23487256
4-[[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 22527799
4-[[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 23477989
4-[[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 22527908
N,N-diethyl-4-[[6-[ethyl(2-hydroxyethyl)amino]-5-nitropyrimidin-4-yl]amino]benzenesulfonamide
CID 23493125
N,N-diethyl-4-[[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide
CID 22527910
N-(2,5-difluorophenyl)-6-imidazol-1-yl-5-nitropyrimidin-4-amine
CID 22538661
N,N-diethyl-4-[[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzenesulfonamide
CID 22527842

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(6-imidazol-1-yl-5-nitropyrimidin-4-yl)amino]benzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[(6-imidazol-1-yl-5-nitropyrimidin-4-yl)amino]benzenesulfonamide (CID 22527923) is N,N-diethyl-4-[(6-imidazol-1-yl-5-nitropyrimidin-4-yl)amino]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[(6-imidazol-1-yl-5-nitropyrimidin-4-yl)amino]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[(6-imidazol-1-yl-5-nitropyrimidin-4-yl)amino]benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(Nc2ncnc(-n3ccnc3)c2[N+](=O)[O-])cc1.
What is the InChIKey of N,N-diethyl-4-[(6-imidazol-1-yl-5-nitropyrimidin-4-yl)amino]benzenesulfonamide?
The InChIKey is LDDGXCWLEGULLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O4S/c1-3-23(4-2)29(27,28)14-7-5-13(6-8-14)21-16-15(24(25)26)17(20-11-19-16)22-10-9-18-12-22/h5-12H,3-4H2,1-2H3,(H,19,20,21).
What are the key properties of N,N-diethyl-4-[(6-imidazol-1-yl-5-nitropyrimidin-4-yl)amino]benzenesulfonamide?
N,N-diethyl-4-[(6-imidazol-1-yl-5-nitropyrimidin-4-yl)amino]benzenesulfonamide has a molecular weight of 417.45 g/mol, XLogP of 2.34, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(6-imidazol-1-yl-5-nitropyrimidin-4-yl)amino]benzenesulfonamide is sourced from PubChem (CID 22527923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).