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

C21H23N5O3S — CID 122287416

IUPAC3-acetyl-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
SMILESCC(=O)c1cccc(S(=O)(=O)Nc2ccc(Nc3nc(C)cc(N(C)C)n3)cc2)c1
InChIInChI=1S/C21H23N5O3S/c1-14-12-20(26(3)4)24-21(22-14)23-17-8-10-18(11-9-17)25-30(28,29)19-7-5-6-16(13-19)15(2)27/h5-13,25H,1-4H3,(H,22,23,24)
InChIKeySLYPOJKTBHKPFP-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.60
Rot. Bonds7

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

3-acetyl-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide (PubChem CID 122287416) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is 3-acetyl-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-acetyl-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
PubChem CID122287416
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Name3-acetyl-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
SMILESCC(=O)c1cccc(S(=O)(=O)Nc2ccc(Nc3nc(C)cc(N(C)C)n3)cc2)c1
InChIInChI=1S/C21H23N5O3S/c1-14-12-20(26(3)4)24-21(22-14)23-17-8-10-18(11-9-17)25-30(28,29)19-7-5-6-16(13-19)15(2)27/h5-13,25H,1-4H3,(H,22,23,24)
InChIKeySLYPOJKTBHKPFP-UHFFFAOYSA-N
XLogP3.60
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3,4-dimethylbenzenesulfonamide
CID 27510283
3-acetyl-N-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
CID 122288188
3-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-methylbenzenesulfonamide
CID 122287465
4-cyano-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 122287467
3-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-methylbenzenesulfonamide
CID 122287418
N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-methylbenzamide
CID 27537410
N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-(2-methyl-1,3-oxazol-4-yl)benzenesulfonamide
CID 122287454
N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-fluoro-2-methylbenzenesulfonamide
CID 122287451
3-acetyl-N-(4-sulfamoylphenyl)benzenesulfonamide
CID 26951365
N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-1-(3-methylphenyl)methanesulfonamide
CID 122287424
N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-nitrobenzenesulfonamide
CID 121032435
3-acetyl-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 122326167

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide?
The IUPAC name of 3-acetyl-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide (CID 122287416) is 3-acetyl-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 3-acetyl-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide?
The canonical SMILES for 3-acetyl-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide is CC(=O)c1cccc(S(=O)(=O)Nc2ccc(Nc3nc(C)cc(N(C)C)n3)cc2)c1.
What is the InChIKey of 3-acetyl-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide?
The InChIKey is SLYPOJKTBHKPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-14-12-20(26(3)4)24-21(22-14)23-17-8-10-18(11-9-17)25-30(28,29)19-7-5-6-16(13-19)15(2)27/h5-13,25H,1-4H3,(H,22,23,24).
What are the key properties of 3-acetyl-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide?
3-acetyl-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide has a molecular weight of 425.51 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 122287416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).