2-[(2,5-dichloropyrimidin-4-yl)amino]-N,N-dimethylbenzenesulfonamide;N,N-dimethyl-2-nitrobenzenesulfonamide;2,4,5-trichloropyrimidine

C24H23Cl5N8O6S2 — CID 159124840

IUPAC2-[(2,5-dichloropyrimidin-4-yl)amino]-N,N-dimethylbenzenesulfonamide;N,N-dimethyl-2-nitrobenzenesulfonamide;2,4,5-trichloropyrimidine
SMILESCN(C)S(=O)(=O)c1ccccc1Nc1nc(Cl)ncc1Cl.CN(C)S(=O)(=O)c1ccccc1[N+](=O)[O-].Clc1ncc(Cl)c(Cl)n1
InChIInChI=1S/C12H12Cl2N4O2S.C8H10N2O4S.C4HCl3N2/c1-18(2)21(19,20)10-6-4-3-5-9(10)16-11-8(13)7-15-12(14)17-11;1-9(2)15(13,14)8-6-4-3-5-7(8)10(11)12;5-2-1-8-4(7)9-3(2)6/h3-7H,1-2H3,(H,15,16,17);3-6H,1-2H3;1H
InChIKeyKGDNSFDYEUNILU-UHFFFAOYSA-N
MW760.90 g/mol
LogP6.06
Rot. Bonds7

About 2-[(2,5-dichloropyrimidin-4-yl)amino]-N,N-dimethylbenzenesulfonamide;N,N-dimethyl-2-nitrobenzenesulfonamide;2,4,5-trichloropyrimidine

2-[(2,5-dichloropyrimidin-4-yl)amino]-N,N-dimethylbenzenesulfonamide;N,N-dimethyl-2-nitrobenzenesulfonamide;2,4,5-trichloropyrimidine (PubChem CID 159124840) has the molecular formula C24H23Cl5N8O6S2 and a molecular weight of 760.90 g/mol. Its IUPAC name is 2-[(2,5-dichloropyrimidin-4-yl)amino]-N,N-dimethylbenzenesulfonamide;N,N-dimethyl-2-nitrobenzenesulfonamide;2,4,5-trichloropyrimidine.

Molecular Properties

Compound Name2-[(2,5-dichloropyrimidin-4-yl)amino]-N,N-dimethylbenzenesulfonamide;N,N-dimethyl-2-nitrobenzenesulfonamide;2,4,5-trichloropyrimidine
PubChem CID159124840
Molecular FormulaC24H23Cl5N8O6S2
Molecular Weight760.90 g/mol
Exact Mass757.96
IUPAC Name2-[(2,5-dichloropyrimidin-4-yl)amino]-N,N-dimethylbenzenesulfonamide;N,N-dimethyl-2-nitrobenzenesulfonamide;2,4,5-trichloropyrimidine
SMILESCN(C)S(=O)(=O)c1ccccc1Nc1nc(Cl)ncc1Cl.CN(C)S(=O)(=O)c1ccccc1[N+](=O)[O-].Clc1ncc(Cl)c(Cl)n1
InChIInChI=1S/C12H12Cl2N4O2S.C8H10N2O4S.C4HCl3N2/c1-18(2)21(19,20)10-6-4-3-5-9(10)16-11-8(13)7-15-12(14)17-11;1-9(2)15(13,14)8-6-4-3-5-7(8)10(11)12;5-2-1-8-4(7)9-3(2)6/h3-7H,1-2H3,(H,15,16,17);3-6H,1-2H3;1H
InChIKeyKGDNSFDYEUNILU-UHFFFAOYSA-N
XLogP6.06
TPSA181.49 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500760.90
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

2,5-dichloro-N-(2-nitrophenyl)pyrimidin-4-amine
CID 142497262
2-[(2-chloro-5-iodopyrimidin-4-yl)amino]-N,N-dimethylbenzenesulfonamide
CID 138112376
sodium;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;1-fluoro-2-nitrobenzene;hydride;1-nitro-2-propan-2-ylsulfanylbenzene;1-nitro-2-propan-2-ylsulfonylbenzene;2-propan-2-ylsulfonylaniline;2,4,5-trichloropyrimidine
CID 159551840
2-[(2,5-dichloropyrimidin-4-yl)amino]-5-fluoro-N,N-dimethylbenzenesulfonamide
CID 87330247
2,5-dichloro-N-[2-(N,S-dimethylsulfonimidoyl)phenyl]pyrimidin-4-amine
CID 163444806
2,5-dichloro-N-[2-(propan-2-ylsulfonimidoyl)phenyl]pyrimidin-4-amine
CID 126685422
4-aminobenzoic acid;4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzoic acid;2-[(2,5-dichloropyrimidin-4-yl)amino]-N,N-dimethylbenzenesulfonamide
CID 159656701
2,5-dichloro-N-(2-pyrrolidin-1-ylsulfonylphenyl)pyrimidin-4-amine
CID 86633907
2-chloro-N-(2-methoxyphenyl)-5-nitropyrimidin-4-amine
CID 114043106
2,5-dichloro-N-(2-methylsulfinylphenyl)pyrimidin-4-amine
CID 167216736
2,5-dichloro-N-(2-ethylsulfinylphenyl)pyrimidin-4-amine
CID 167216908
N-(2-chloro-3-pyridinyl)-N-methyl-2-nitrobenzenesulfonamide
CID 11652789

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dichloropyrimidin-4-yl)amino]-N,N-dimethylbenzenesulfonamide;N,N-dimethyl-2-nitrobenzenesulfonamide;2,4,5-trichloropyrimidine?
The IUPAC name of 2-[(2,5-dichloropyrimidin-4-yl)amino]-N,N-dimethylbenzenesulfonamide;N,N-dimethyl-2-nitrobenzenesulfonamide;2,4,5-trichloropyrimidine (CID 159124840) is 2-[(2,5-dichloropyrimidin-4-yl)amino]-N,N-dimethylbenzenesulfonamide;N,N-dimethyl-2-nitrobenzenesulfonamide;2,4,5-trichloropyrimidine.
What is the SMILES notation for 2-[(2,5-dichloropyrimidin-4-yl)amino]-N,N-dimethylbenzenesulfonamide;N,N-dimethyl-2-nitrobenzenesulfonamide;2,4,5-trichloropyrimidine?
The canonical SMILES for 2-[(2,5-dichloropyrimidin-4-yl)amino]-N,N-dimethylbenzenesulfonamide;N,N-dimethyl-2-nitrobenzenesulfonamide;2,4,5-trichloropyrimidine is CN(C)S(=O)(=O)c1ccccc1Nc1nc(Cl)ncc1Cl.CN(C)S(=O)(=O)c1ccccc1[N+](=O)[O-].Clc1ncc(Cl)c(Cl)n1.
What is the InChIKey of 2-[(2,5-dichloropyrimidin-4-yl)amino]-N,N-dimethylbenzenesulfonamide;N,N-dimethyl-2-nitrobenzenesulfonamide;2,4,5-trichloropyrimidine?
The InChIKey is KGDNSFDYEUNILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N4O2S.C8H10N2O4S.C4HCl3N2/c1-18(2)21(19,20)10-6-4-3-5-9(10)16-11-8(13)7-15-12(14)17-11;1-9(2)15(13,14)8-6-4-3-5-7(8)10(11)12;5-2-1-8-4(7)9-3(2)6/h3-7H,1-2H3,(H,15,16,17);3-6H,1-2H3;1H.
What are the key properties of 2-[(2,5-dichloropyrimidin-4-yl)amino]-N,N-dimethylbenzenesulfonamide;N,N-dimethyl-2-nitrobenzenesulfonamide;2,4,5-trichloropyrimidine?
2-[(2,5-dichloropyrimidin-4-yl)amino]-N,N-dimethylbenzenesulfonamide;N,N-dimethyl-2-nitrobenzenesulfonamide;2,4,5-trichloropyrimidine has a molecular weight of 760.90 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dichloropyrimidin-4-yl)amino]-N,N-dimethylbenzenesulfonamide;N,N-dimethyl-2-nitrobenzenesulfonamide;2,4,5-trichloropyrimidine is sourced from PubChem (CID 159124840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).