N,N-diethyl-4-[[5-nitro-6-(pyridin-3-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide

C19H21N7O4S — CID 22527787

IUPACN,N-diethyl-4-[[5-nitro-6-(pyridin-3-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Nc2ncnc(Nc3cccnc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H21N7O4S/c1-3-25(4-2)31(29,30)16-9-7-14(8-10-16)23-18-17(26(27)28)19(22-13-21-18)24-15-6-5-11-20-12-15/h5-13H,3-4H2,1-2H3,(H2,21,22,23,24)
InChIKeyKHVJCUADSFRHKL-UHFFFAOYSA-N
MW443.49 g/mol
LogP3.30
Rot. Bonds9

About N,N-diethyl-4-[[5-nitro-6-(pyridin-3-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide

N,N-diethyl-4-[[5-nitro-6-(pyridin-3-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 22527787) has the molecular formula C19H21N7O4S and a molecular weight of 443.49 g/mol. Its IUPAC name is N,N-diethyl-4-[[5-nitro-6-(pyridin-3-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[[5-nitro-6-(pyridin-3-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID22527787
Molecular FormulaC19H21N7O4S
Molecular Weight443.49 g/mol
Exact Mass443.14
IUPAC NameN,N-diethyl-4-[[5-nitro-6-(pyridin-3-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Nc2ncnc(Nc3cccnc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H21N7O4S/c1-3-25(4-2)31(29,30)16-9-7-14(8-10-16)23-18-17(26(27)28)19(22-13-21-18)24-15-6-5-11-20-12-15/h5-13H,3-4H2,1-2H3,(H2,21,22,23,24)
InChIKeyKHVJCUADSFRHKL-UHFFFAOYSA-N
XLogP3.30
TPSA143.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 53.30
H-Bond Donors ≤ 52
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

N,N-diethyl-4-[[5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 23487521
4-[[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 22527908
N,N-diethyl-4-[(6-imidazol-1-yl-5-nitropyrimidin-4-yl)amino]benzenesulfonamide
CID 22527923
4-[[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 22527799
6-N-(4-butoxyphenyl)-5-nitro-4-N-pyridin-3-ylpyrimidine-4,6-diamine
CID 23495089
4-[[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 23477989
4-N-(2-ethoxyphenyl)-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine
CID 22528049
N,N-diethyl-4-[(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)amino]benzenesulfonamide
CID 22527927
N,N-diethyl-4-[[6-[ethyl(2-hydroxyethyl)amino]-5-nitropyrimidin-4-yl]amino]benzenesulfonamide
CID 23493125
N,N-diethyl-4-[[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzenesulfonamide
CID 22527842
4-[[6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 22527926
N,N-diethyl-4-[[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide
CID 22527910

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[5-nitro-6-(pyridin-3-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[[5-nitro-6-(pyridin-3-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide (CID 22527787) is N,N-diethyl-4-[[5-nitro-6-(pyridin-3-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[[5-nitro-6-(pyridin-3-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[[5-nitro-6-(pyridin-3-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(Nc2ncnc(Nc3cccnc3)c2[N+](=O)[O-])cc1.
What is the InChIKey of N,N-diethyl-4-[[5-nitro-6-(pyridin-3-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is KHVJCUADSFRHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O4S/c1-3-25(4-2)31(29,30)16-9-7-14(8-10-16)23-18-17(26(27)28)19(22-13-21-18)24-15-6-5-11-20-12-15/h5-13H,3-4H2,1-2H3,(H2,21,22,23,24).
What are the key properties of N,N-diethyl-4-[[5-nitro-6-(pyridin-3-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide?
N,N-diethyl-4-[[5-nitro-6-(pyridin-3-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 443.49 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[5-nitro-6-(pyridin-3-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 22527787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).