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

C21H23N7O4S — CID 122289789

IUPACN-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide
SMILESCc1cc(C)n(-c2cc(NCCNS(=O)(=O)c3ccc(N4C(=O)CCC4=O)cc3)ncn2)n1
InChIInChI=1S/C21H23N7O4S/c1-14-11-15(2)28(26-14)19-12-18(23-13-24-19)22-9-10-25-33(31,32)17-5-3-16(4-6-17)27-20(29)7-8-21(27)30/h3-6,11-13,25H,7-10H2,1-2H3,(H,22,23,24)
InChIKeyCAKRQLLLGIDIFU-UHFFFAOYSA-N
MW469.53 g/mol
LogP1.32
Rot. Bonds8

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

N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide (PubChem CID 122289789) has the molecular formula C21H23N7O4S and a molecular weight of 469.53 g/mol. Its IUPAC name is N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide
PubChem CID122289789
Molecular FormulaC21H23N7O4S
Molecular Weight469.53 g/mol
Exact Mass469.15
IUPAC NameN-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide
SMILESCc1cc(C)n(-c2cc(NCCNS(=O)(=O)c3ccc(N4C(=O)CCC4=O)cc3)ncn2)n1
InChIInChI=1S/C21H23N7O4S/c1-14-11-15(2)28(26-14)19-12-18(23-13-24-19)22-9-10-25-33(31,32)17-5-3-16(4-6-17)27-20(29)7-8-21(27)30/h3-6,11-13,25H,7-10H2,1-2H3,(H,22,23,24)
InChIKeyCAKRQLLLGIDIFU-UHFFFAOYSA-N
XLogP1.32
TPSA139.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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]-4-pyrazol-1-ylbenzenesulfonamide
CID 122289795
4-(2,5-dioxopyrrolidin-1-yl)-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122328122
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2,4,5-trimethylbenzenesulfonamide
CID 121072620
5-chloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-methylbenzenesulfonamide
CID 122289740
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-ethyl-3,5-dimethylpyrazole-4-sulfonamide
CID 122289779
4-(2,5-dioxopyrrolidin-1-yl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122308771
4-(2,5-dioxopyrrolidin-1-yl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide
CID 122295069
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 122290259
N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-methylbenzenesulfonamide
CID 70703791
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]benzenesulfonamide
CID 16654431
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-4-phenylbenzenesulfonamide
CID 122293009

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide?
The IUPAC name of N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide (CID 122289789) is N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide.
What is the SMILES notation for N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide?
The canonical SMILES for N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide is Cc1cc(C)n(-c2cc(NCCNS(=O)(=O)c3ccc(N4C(=O)CCC4=O)cc3)ncn2)n1.
What is the InChIKey of N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide?
The InChIKey is CAKRQLLLGIDIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O4S/c1-14-11-15(2)28(26-14)19-12-18(23-13-24-19)22-9-10-25-33(31,32)17-5-3-16(4-6-17)27-20(29)7-8-21(27)30/h3-6,11-13,25H,7-10H2,1-2H3,(H,22,23,24).
What are the key properties of N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide?
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide has a molecular weight of 469.53 g/mol, XLogP of 1.32, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide is sourced from PubChem (CID 122289789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).