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

C18H21ClN6O2S — CID 122289740

IUPAC5-chloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-methylbenzenesulfonamide
SMILESCc1cc(C)n(-c2cc(NCCNS(=O)(=O)c3cc(Cl)ccc3C)ncn2)n1
InChIInChI=1S/C18H21ClN6O2S/c1-12-4-5-15(19)9-16(12)28(26,27)23-7-6-20-17-10-18(22-11-21-17)25-14(3)8-13(2)24-25/h4-5,8-11,23H,6-7H2,1-3H3,(H,20,21,22)
InChIKeyYYQBZZNHVNBLMN-UHFFFAOYSA-N
MW420.93 g/mol
LogP2.63
Rot. Bonds7

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

5-chloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-methylbenzenesulfonamide (PubChem CID 122289740) has the molecular formula C18H21ClN6O2S and a molecular weight of 420.93 g/mol. Its IUPAC name is 5-chloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-methylbenzenesulfonamide
PubChem CID122289740
Molecular FormulaC18H21ClN6O2S
Molecular Weight420.93 g/mol
Exact Mass420.11
IUPAC Name5-chloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-methylbenzenesulfonamide
SMILESCc1cc(C)n(-c2cc(NCCNS(=O)(=O)c3cc(Cl)ccc3C)ncn2)n1
InChIInChI=1S/C18H21ClN6O2S/c1-12-4-5-15(19)9-16(12)28(26,27)23-7-6-20-17-10-18(22-11-21-17)25-14(3)8-13(2)24-25/h4-5,8-11,23H,6-7H2,1-3H3,(H,20,21,22)
InChIKeyYYQBZZNHVNBLMN-UHFFFAOYSA-N
XLogP2.63
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.93
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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)pyridazin-3-yl]amino]ethyl]-2-methylbenzenesulfonamide
CID 122293202
5-chloro-2-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122308308
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-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide
CID 122289789
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-pyrazol-1-ylbenzenesulfonamide
CID 122289795
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-5-fluoro-2-methylbenzenesulfonamide
CID 56699508
2,5-dichloro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122327483
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-4-fluoro-2-methylbenzenesulfonamide
CID 122290294
2,4-dichloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-5-methylbenzenesulfonamide
CID 122293208
2,4,5-trichloro-N-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]benzenesulfonamide
CID 121135165

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-methylbenzenesulfonamide?
The IUPAC name of 5-chloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-methylbenzenesulfonamide (CID 122289740) is 5-chloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-chloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-methylbenzenesulfonamide is Cc1cc(C)n(-c2cc(NCCNS(=O)(=O)c3cc(Cl)ccc3C)ncn2)n1.
What is the InChIKey of 5-chloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-methylbenzenesulfonamide?
The InChIKey is YYQBZZNHVNBLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6O2S/c1-12-4-5-15(19)9-16(12)28(26,27)23-7-6-20-17-10-18(22-11-21-17)25-14(3)8-13(2)24-25/h4-5,8-11,23H,6-7H2,1-3H3,(H,20,21,22).
What are the key properties of 5-chloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-methylbenzenesulfonamide?
5-chloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-methylbenzenesulfonamide has a molecular weight of 420.93 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 122289740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).