3-acetyl-N-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide

C22H20N6O3S — CID 122291716

IUPAC3-acetyl-N-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
SMILESCC(=O)c1cccc(S(=O)(=O)Nc2ccc(Nc3cc(-n4ccnc4)nc(C)n3)cc2)c1
InChIInChI=1S/C22H20N6O3S/c1-15(29)17-4-3-5-20(12-17)32(30,31)27-19-8-6-18(7-9-19)26-21-13-22(25-16(2)24-21)28-11-10-23-14-28/h3-14,27H,1-2H3,(H,24,25,26)
InChIKeyCQMTZBSPXPRGGG-UHFFFAOYSA-N
MW448.51 g/mol
LogP3.72
Rot. Bonds7

About 3-acetyl-N-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide

3-acetyl-N-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide (PubChem CID 122291716) has the molecular formula C22H20N6O3S and a molecular weight of 448.51 g/mol. Its IUPAC name is 3-acetyl-N-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-acetyl-N-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
PubChem CID122291716
Molecular FormulaC22H20N6O3S
Molecular Weight448.51 g/mol
Exact Mass448.13
IUPAC Name3-acetyl-N-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
SMILESCC(=O)c1cccc(S(=O)(=O)Nc2ccc(Nc3cc(-n4ccnc4)nc(C)n3)cc2)c1
InChIInChI=1S/C22H20N6O3S/c1-15(29)17-4-3-5-20(12-17)32(30,31)27-19-8-6-18(7-9-19)26-21-13-22(25-16(2)24-21)28-11-10-23-14-28/h3-14,27H,1-2H3,(H,24,25,26)
InChIKeyCQMTZBSPXPRGGG-UHFFFAOYSA-N
XLogP3.72
TPSA118.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]naphthalene-1-sulfonamide
CID 122291729
2,5-dichloro-N-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 121074150
N-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]-3-methoxybenzamide
CID 121073870
N-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]-4-methoxy-2,5-dimethylbenzenesulfonamide
CID 121074158
3-acetyl-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 122326167
1-(3-ethylphenyl)-3-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]urea
CID 56920804
3-chloro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 121072896
2,6-difluoro-N-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]benzamide
CID 70702892
N-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]propanamide
CID 70702579
3-acetyl-N-[4-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]benzenesulfonamide
CID 122292389
N-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]pyridine-2-carboxamide
CID 122291528
N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 121072899

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
The IUPAC name of 3-acetyl-N-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide (CID 122291716) is 3-acetyl-N-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 3-acetyl-N-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
The canonical SMILES for 3-acetyl-N-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide is CC(=O)c1cccc(S(=O)(=O)Nc2ccc(Nc3cc(-n4ccnc4)nc(C)n3)cc2)c1.
What is the InChIKey of 3-acetyl-N-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
The InChIKey is CQMTZBSPXPRGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3S/c1-15(29)17-4-3-5-20(12-17)32(30,31)27-19-8-6-18(7-9-19)26-21-13-22(25-16(2)24-21)28-11-10-23-14-28/h3-14,27H,1-2H3,(H,24,25,26).
What are the key properties of 3-acetyl-N-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
3-acetyl-N-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide has a molecular weight of 448.51 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 122291716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).