3-chloro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide

C20H17ClN6O2S — CID 121072896

IUPAC3-chloro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
SMILESCc1nc(Nc2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc2)cc(-n2cccn2)n1
InChIInChI=1S/C20H17ClN6O2S/c1-14-23-19(13-20(24-14)27-11-3-10-22-27)25-16-6-8-17(9-7-16)26-30(28,29)18-5-2-4-15(21)12-18/h2-13,26H,1H3,(H,23,24,25)
InChIKeyDVNCDMWSSPNLON-UHFFFAOYSA-N
MW440.92 g/mol
LogP4.17
Rot. Bonds6

About 3-chloro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide

3-chloro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide (PubChem CID 121072896) has the molecular formula C20H17ClN6O2S and a molecular weight of 440.92 g/mol. Its IUPAC name is 3-chloro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
PubChem CID121072896
Molecular FormulaC20H17ClN6O2S
Molecular Weight440.92 g/mol
Exact Mass440.08
IUPAC Name3-chloro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
SMILESCc1nc(Nc2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc2)cc(-n2cccn2)n1
InChIInChI=1S/C20H17ClN6O2S/c1-14-23-19(13-20(24-14)27-11-3-10-22-27)25-16-6-8-17(9-7-16)26-30(28,29)18-5-2-4-15(21)12-18/h2-13,26H,1H3,(H,23,24,25)
InChIKeyDVNCDMWSSPNLON-UHFFFAOYSA-N
XLogP4.17
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.92
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 121072899
4-methoxy-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 121072880
3-chloro-N-(4-pyrazol-1-ylphenyl)benzenesulfonamide
CID 31913171
3-chloro-N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 42474827
1-ethyl-3,5-dimethyl-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]pyrazole-4-sulfonamide
CID 122290530
3-chloro-N-[4-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]benzenesulfonamide
CID 16802137
4-N-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)benzene-1,4-diamine
CID 99980122
2,4-dichloro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 121072769
3-acetyl-N-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 122291716
3,4-dimethyl-N-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]benzenesulfonamide
CID 16802107
N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-4-pyrazol-1-ylbenzenesulfonamide
CID 122317343
3,5-difluoro-N-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
CID 122310247

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
The IUPAC name of 3-chloro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide (CID 121072896) is 3-chloro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide is Cc1nc(Nc2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc2)cc(-n2cccn2)n1.
What is the InChIKey of 3-chloro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
The InChIKey is DVNCDMWSSPNLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN6O2S/c1-14-23-19(13-20(24-14)27-11-3-10-22-27)25-16-6-8-17(9-7-16)26-30(28,29)18-5-2-4-15(21)12-18/h2-13,26H,1H3,(H,23,24,25).
What are the key properties of 3-chloro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
3-chloro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide has a molecular weight of 440.92 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 121072896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).