2,4,5-trichloro-N-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]benzenesulfonamide

C15H12Cl3N5O2S — CID 121135165

IUPAC2,4,5-trichloro-N-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]benzenesulfonamide
SMILESCc1cc(C)n(-c2cc(NS(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)ncn2)n1
InChIInChI=1S/C15H12Cl3N5O2S/c1-8-3-9(2)23(21-8)15-6-14(19-7-20-15)22-26(24,25)13-5-11(17)10(16)4-12(13)18/h3-7H,1-2H3,(H,19,20,22)
InChIKeyBKXXIFSPIAWFBW-UHFFFAOYSA-N
MW432.72 g/mol
LogP4.04
Rot. Bonds4

About 2,4,5-trichloro-N-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]benzenesulfonamide

2,4,5-trichloro-N-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]benzenesulfonamide (PubChem CID 121135165) has the molecular formula C15H12Cl3N5O2S and a molecular weight of 432.72 g/mol. Its IUPAC name is 2,4,5-trichloro-N-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,4,5-trichloro-N-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]benzenesulfonamide
PubChem CID121135165
Molecular FormulaC15H12Cl3N5O2S
Molecular Weight432.72 g/mol
Exact Mass430.98
IUPAC Name2,4,5-trichloro-N-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]benzenesulfonamide
SMILESCc1cc(C)n(-c2cc(NS(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)ncn2)n1
InChIInChI=1S/C15H12Cl3N5O2S/c1-8-3-9(2)23(21-8)15-6-14(19-7-20-15)22-26(24,25)13-5-11(17)10(16)4-12(13)18/h3-7H,1-2H3,(H,19,20,22)
InChIKeyBKXXIFSPIAWFBW-UHFFFAOYSA-N
XLogP4.04
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.72
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 121135146
2,4-dichloro-5-methyl-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]benzenesulfonamide
CID 121135483
5-chloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-methylbenzenesulfonamide
CID 122289740
N-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 121135190
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2,4,5-trimethylbenzenesulfonamide
CID 121072620
4-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 121072647
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-ethyl-3,5-dimethylpyrazole-4-sulfonamide
CID 122289779
N-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-(4-ethylphenoxy)ethanesulfonamide
CID 121135181
6-(3,5-dimethylpyrazol-1-yl)-N-[(4-methylphenyl)methyl]pyrimidin-4-amine
CID 50830713
1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-phenylhydrazine
CID 3091883
2,4-dichloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-5-methylbenzenesulfonamide
CID 122293208
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide
CID 122289789

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-N-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 2,4,5-trichloro-N-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]benzenesulfonamide (CID 121135165) is 2,4,5-trichloro-N-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 2,4,5-trichloro-N-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 2,4,5-trichloro-N-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]benzenesulfonamide is Cc1cc(C)n(-c2cc(NS(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)ncn2)n1.
What is the InChIKey of 2,4,5-trichloro-N-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]benzenesulfonamide?
The InChIKey is BKXXIFSPIAWFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl3N5O2S/c1-8-3-9(2)23(21-8)15-6-14(19-7-20-15)22-26(24,25)13-5-11(17)10(16)4-12(13)18/h3-7H,1-2H3,(H,19,20,22).
What are the key properties of 2,4,5-trichloro-N-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]benzenesulfonamide?
2,4,5-trichloro-N-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 432.72 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trichloro-N-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 121135165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).