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

C50H54Cl5FN9NaO12S4 — CID 159551840

IUPACsodium;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
SMILESCC(C)S(=O)(=O)c1ccccc1N.CC(C)S(=O)(=O)c1ccccc1Nc1nc(Cl)ncc1Cl.CC(C)S(=O)(=O)c1ccccc1[N+](=O)[O-].CC(C)Sc1ccccc1[N+](=O)[O-].Clc1ncc(Cl)c(Cl)n1.O=[N+]([O-])c1ccccc1F.[H-].[Na+]
InChIInChI=1S/C13H13Cl2N3O2S.C9H11NO4S.C9H13NO2S.C9H11NO2S.C6H4FNO2.C4HCl3N2.Na.H/c1-8(2)21(19,20)11-6-4-3-5-10(11)17-12-9(14)7-16-13(15)18-12;1-7(2)15(13,14)9-6-4-3-5-8(9)10(11)12;1-7(2)13(11,12)9-6-4-3-5-8(9)10;1-7(2)13-9-6-4-3-5-8(9)10(11)12;7-5-3-1-2-4-6(5)8(9)10;5-2-1-8-4(7)9-3(2)6;;/h3-8H,1-2H3,(H,16,17,18);3-7H,1-2H3;3-7H,10H2,1-2H3;3-7H,1-2H3;1-4H;1H;;/q;;;;;;+1;-1
InChIKeyPJXFCEMCGGNTCJ-UHFFFAOYSA-N
MW1320.55 g/mol
LogP11.32
Rot. Bonds13

About 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

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 (PubChem CID 159551840) has the molecular formula C50H54Cl5FN9NaO12S4 and a molecular weight of 1320.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium;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
PubChem CID159551840
Molecular FormulaC50H54Cl5FN9NaO12S4
Molecular Weight1320.55 g/mol
Exact Mass1317.11
IUPAC Namesodium;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
SMILESCC(C)S(=O)(=O)c1ccccc1N.CC(C)S(=O)(=O)c1ccccc1Nc1nc(Cl)ncc1Cl.CC(C)S(=O)(=O)c1ccccc1[N+](=O)[O-].CC(C)Sc1ccccc1[N+](=O)[O-].Clc1ncc(Cl)c(Cl)n1.O=[N+]([O-])c1ccccc1F.[H-].[Na+]
InChIInChI=1S/C13H13Cl2N3O2S.C9H11NO4S.C9H13NO2S.C9H11NO2S.C6H4FNO2.C4HCl3N2.Na.H/c1-8(2)21(19,20)11-6-4-3-5-10(11)17-12-9(14)7-16-13(15)18-12;1-7(2)15(13,14)9-6-4-3-5-8(9)10(11)12;1-7(2)13(11,12)9-6-4-3-5-8(9)10;1-7(2)13-9-6-4-3-5-8(9)10(11)12;7-5-3-1-2-4-6(5)8(9)10;5-2-1-8-4(7)9-3(2)6;;/h3-8H,1-2H3,(H,16,17,18);3-7H,1-2H3;3-7H,10H2,1-2H3;3-7H,1-2H3;1-4H;1H;;/q;;;;;;+1;-1
InChIKeyPJXFCEMCGGNTCJ-UHFFFAOYSA-N
XLogP11.32
TPSA321.45 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001320.55
LogP ≤ 511.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)S(=O)(=O)c1ccccc1N.CC(C)S(=O)(=O)c1ccccc1Nc1nc(Cl)ncc1Cl.CC(C)S(=O)(=O)c1ccccc1[N+](=O)[O-].CC(C)Sc1ccccc1[N+](=O)[O-].Clc1ncc(Cl)c(Cl)n1.O=[N+]([O-])c1ccccc1F.[H-].[Na+].
What is the InChIKey of 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?
The InChIKey is PJXFCEMCGGNTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3O2S.C9H11NO4S.C9H13NO2S.C9H11NO2S.C6H4FNO2.C4HCl3N2.Na.H/c1-8(2)21(19,20)11-6-4-3-5-10(11)17-12-9(14)7-16-13(15)18-12;1-7(2)15(13,14)9-6-4-3-5-8(9)10(11)12;1-7(2)13(11,12)9-6-4-3-5-8(9)10;1-7(2)13-9-6-4-3-5-8(9)10(11)12;7-5-3-1-2-4-6(5)8(9)10;5-2-1-8-4(7)9-3(2)6;;/h3-8H,1-2H3,(H,16,17,18);3-7H,1-2H3;3-7H,10H2,1-2H3;3-7H,1-2H3;1-4H;1H;;/q;;;;;;+1;-1.
What are the key properties of 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?
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 has a molecular weight of 1320.55 g/mol, XLogP of 11.32, 13 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159551840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).