4-[[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide

C20H20Cl2N6O4S — CID 22527799

IUPAC4-[[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Nc2ncnc(Nc3cccc(Cl)c3Cl)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H20Cl2N6O4S/c1-3-27(4-2)33(31,32)14-10-8-13(9-11-14)25-19-18(28(29)30)20(24-12-23-19)26-16-7-5-6-15(21)17(16)22/h5-12H,3-4H2,1-2H3,(H2,23,24,25,26)
InChIKeySAJMBPBOXYMBHM-UHFFFAOYSA-N
MW511.39 g/mol
LogP5.21
Rot. Bonds9

About 4-[[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide

4-[[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide (PubChem CID 22527799) has the molecular formula C20H20Cl2N6O4S and a molecular weight of 511.39 g/mol. Its IUPAC name is 4-[[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
PubChem CID22527799
Molecular FormulaC20H20Cl2N6O4S
Molecular Weight511.39 g/mol
Exact Mass510.06
IUPAC Name4-[[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Nc2ncnc(Nc3cccc(Cl)c3Cl)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H20Cl2N6O4S/c1-3-27(4-2)33(31,32)14-10-8-13(9-11-14)25-19-18(28(29)30)20(24-12-23-19)26-16-7-5-6-15(21)17(16)22/h5-12H,3-4H2,1-2H3,(H2,23,24,25,26)
InChIKeySAJMBPBOXYMBHM-UHFFFAOYSA-N
XLogP5.21
TPSA130.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.39
LogP ≤ 55.21
H-Bond Donors ≤ 52
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

6-N-(4-chlorophenyl)-4-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22530912
4-[[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 22527908
N,N-diethyl-4-[[5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 23487521
N,N-diethyl-4-[[5-nitro-6-(pyridin-3-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 22527787
6-N-(3-chloro-4-methylphenyl)-4-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23485280
4-N-(2,3-dichlorophenyl)-6-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22530903
N,N-diethyl-4-[(6-imidazol-1-yl-5-nitropyrimidin-4-yl)amino]benzenesulfonamide
CID 22527923
4-[[6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 22527926
4-[[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 23477989
N,N-diethyl-4-[[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide
CID 23490287
6-(2-tert-butylhydrazinyl)-N-(2,3-dichlorophenyl)-5-nitropyrimidin-4-amine
CID 22530966
N,N-diethyl-4-[[6-[ethyl(2-hydroxyethyl)amino]-5-nitropyrimidin-4-yl]amino]benzenesulfonamide
CID 23493125

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-[[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide (CID 22527799) is 4-[[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-[[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-[[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(Nc2ncnc(Nc3cccc(Cl)c3Cl)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide?
The InChIKey is SAJMBPBOXYMBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N6O4S/c1-3-27(4-2)33(31,32)14-10-8-13(9-11-14)25-19-18(28(29)30)20(24-12-23-19)26-16-7-5-6-15(21)17(16)22/h5-12H,3-4H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 4-[[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide?
4-[[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide has a molecular weight of 511.39 g/mol, XLogP of 5.21, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 22527799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).