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

C22H25N5O5S — CID 22527910

IUPACN,N-diethyl-4-[[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide
SMILESCCc1ccc(Oc2ncnc(Nc3ccc(S(=O)(=O)N(CC)CC)cc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C22H25N5O5S/c1-4-16-7-11-18(12-8-16)32-22-20(27(28)29)21(23-15-24-22)25-17-9-13-19(14-10-17)33(30,31)26(5-2)6-3/h7-15H,4-6H2,1-3H3,(H,23,24,25)
InChIKeyKKUDUOXIRCIZEK-UHFFFAOYSA-N
MW471.54 g/mol
LogP4.51
Rot. Bonds10

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

N,N-diethyl-4-[[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 22527910) has the molecular formula C22H25N5O5S and a molecular weight of 471.54 g/mol. Its IUPAC name is N,N-diethyl-4-[[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID22527910
Molecular FormulaC22H25N5O5S
Molecular Weight471.54 g/mol
Exact Mass471.16
IUPAC NameN,N-diethyl-4-[[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide
SMILESCCc1ccc(Oc2ncnc(Nc3ccc(S(=O)(=O)N(CC)CC)cc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C22H25N5O5S/c1-4-16-7-11-18(12-8-16)32-22-20(27(28)29)21(23-15-24-22)25-17-9-13-19(14-10-17)33(30,31)26(5-2)6-3/h7-15H,4-6H2,1-3H3,(H,23,24,25)
InChIKeyKKUDUOXIRCIZEK-UHFFFAOYSA-N
XLogP4.51
TPSA127.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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
dimethyl 5-[[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486436
N-(4-ethoxyphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22533536
6-(4-ethylphenoxy)-N-naphthalen-1-yl-5-nitropyrimidin-4-amine
CID 22527625
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-[[5-nitro-6-(pyridin-3-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 22527787
N-butyl-6-(4-ethylphenoxy)-5-nitropyrimidin-4-amine
CID 23486847
N-(4-methoxyphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22533429
4-[[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 22527799
N,N-diethyl-4-[(6-imidazol-1-yl-5-nitropyrimidin-4-yl)amino]benzenesulfonamide
CID 22527923

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide (CID 22527910) is N,N-diethyl-4-[[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide is CCc1ccc(Oc2ncnc(Nc3ccc(S(=O)(=O)N(CC)CC)cc3)c2[N+](=O)[O-])cc1.
What is the InChIKey of N,N-diethyl-4-[[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is KKUDUOXIRCIZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O5S/c1-4-16-7-11-18(12-8-16)32-22-20(27(28)29)21(23-15-24-22)25-17-9-13-19(14-10-17)33(30,31)26(5-2)6-3/h7-15H,4-6H2,1-3H3,(H,23,24,25).
What are the key properties of N,N-diethyl-4-[[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide?
N,N-diethyl-4-[[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 471.54 g/mol, XLogP of 4.51, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 22527910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).