N,N-diethyl-4-[[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzenesulfonamide

C21H22FN7O5S — CID 22527842

IUPACN,N-diethyl-4-[[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Nc2ncnc(NNC(=O)c3ccc(F)cc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C21H22FN7O5S/c1-3-28(4-2)35(33,34)17-11-9-16(10-12-17)25-19-18(29(31)32)20(24-13-23-19)26-27-21(30)14-5-7-15(22)8-6-14/h5-13H,3-4H2,1-2H3,(H,27,30)(H2,23,24,25,26)
InChIKeyIYWFAOYDTRPELW-UHFFFAOYSA-N
MW503.52 g/mol
LogP3.05
Rot. Bonds10

About N,N-diethyl-4-[[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzenesulfonamide

N,N-diethyl-4-[[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 22527842) has the molecular formula C21H22FN7O5S and a molecular weight of 503.52 g/mol. Its IUPAC name is N,N-diethyl-4-[[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID22527842
Molecular FormulaC21H22FN7O5S
Molecular Weight503.52 g/mol
Exact Mass503.14
IUPAC NameN,N-diethyl-4-[[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Nc2ncnc(NNC(=O)c3ccc(F)cc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C21H22FN7O5S/c1-3-28(4-2)35(33,34)17-11-9-16(10-12-17)25-19-18(29(31)32)20(24-13-23-19)26-27-21(30)14-5-7-15(22)8-6-14/h5-13H,3-4H2,1-2H3,(H,27,30)(H2,23,24,25,26)
InChIKeyIYWFAOYDTRPELW-UHFFFAOYSA-N
XLogP3.05
TPSA159.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.52
LogP ≤ 53.05
H-Bond Donors ≤ 53
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

methyl 4-[[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533720
N'-[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 22535520
N,N-diethyl-4-[[5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 23487521
N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide
CID 22535552
4-chloro-N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22532964
4-[[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 22527908
N,N-diethyl-4-[[5-nitro-6-(pyridin-3-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 22527787
N'-[6-(4-bromoanilino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 22533079
N'-[6-(4-acetylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22533609
3-chloro-N'-[6-(4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22533304
N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide
CID 22533505
4-nitro-N'-[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]benzohydrazide
CID 23486576

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzenesulfonamide (CID 22527842) is N,N-diethyl-4-[[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(Nc2ncnc(NNC(=O)c3ccc(F)cc3)c2[N+](=O)[O-])cc1.
What is the InChIKey of N,N-diethyl-4-[[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is IYWFAOYDTRPELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O5S/c1-3-28(4-2)35(33,34)17-11-9-16(10-12-17)25-19-18(29(31)32)20(24-13-23-19)26-27-21(30)14-5-7-15(22)8-6-14/h5-13H,3-4H2,1-2H3,(H,27,30)(H2,23,24,25,26).
What are the key properties of N,N-diethyl-4-[[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzenesulfonamide?
N,N-diethyl-4-[[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 503.52 g/mol, XLogP of 3.05, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 22527842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).