N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-methoxy-2,5-dimethylbenzenesulfonamide

C22H27N5O3S — CID 46362638

IUPACN-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-methoxy-2,5-dimethylbenzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)Nc2ccc(Nc3nc(C)cc(N(C)C)n3)cc2)cc1C
InChIInChI=1S/C22H27N5O3S/c1-14-12-20(15(2)11-19(14)30-6)31(28,29)26-18-9-7-17(8-10-18)24-22-23-16(3)13-21(25-22)27(4)5/h7-13,26H,1-6H3,(H,23,24,25)
InChIKeyWASUJYOADKPDHA-UHFFFAOYSA-N
MW441.56 g/mol
LogP4.02
Rot. Bonds7

About N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-methoxy-2,5-dimethylbenzenesulfonamide

N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-methoxy-2,5-dimethylbenzenesulfonamide (PubChem CID 46362638) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-methoxy-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-methoxy-2,5-dimethylbenzenesulfonamide
PubChem CID46362638
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC NameN-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-methoxy-2,5-dimethylbenzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)Nc2ccc(Nc3nc(C)cc(N(C)C)n3)cc2)cc1C
InChIInChI=1S/C22H27N5O3S/c1-14-12-20(15(2)11-19(14)30-6)31(28,29)26-18-9-7-17(8-10-18)24-22-23-16(3)13-21(25-22)27(4)5/h7-13,26H,1-6H3,(H,23,24,25)
InChIKeyWASUJYOADKPDHA-UHFFFAOYSA-N
XLogP4.02
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-methoxy-2,5-dimethylbenzenesulfonamide
CID 46268083
N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3,4-dimethylbenzenesulfonamide
CID 27510283
N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-fluoro-2-methylbenzenesulfonamide
CID 122287451
N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-5-methoxy-2,4-dimethylbenzenesulfonamide
CID 18566802
3-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-methylbenzenesulfonamide
CID 122287418
3-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-methylbenzenesulfonamide
CID 122287465
5-chloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-2-methoxybenzenesulfonamide
CID 108783338
4-cyano-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 122287467
3-acetyl-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 122287416
2,4,5-trimethyl-N-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
CID 27475758
5-chloro-2-methoxy-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122296241
N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-5-fluoro-2-methylbenzenesulfonamide
CID 121032523

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-methoxy-2,5-dimethylbenzenesulfonamide?
The IUPAC name of N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-methoxy-2,5-dimethylbenzenesulfonamide (CID 46362638) is N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-methoxy-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-methoxy-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-methoxy-2,5-dimethylbenzenesulfonamide is COc1cc(C)c(S(=O)(=O)Nc2ccc(Nc3nc(C)cc(N(C)C)n3)cc2)cc1C.
What is the InChIKey of N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-methoxy-2,5-dimethylbenzenesulfonamide?
The InChIKey is WASUJYOADKPDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-14-12-20(15(2)11-19(14)30-6)31(28,29)26-18-9-7-17(8-10-18)24-22-23-16(3)13-21(25-22)27(4)5/h7-13,26H,1-6H3,(H,23,24,25).
What are the key properties of N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-methoxy-2,5-dimethylbenzenesulfonamide?
N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-methoxy-2,5-dimethylbenzenesulfonamide has a molecular weight of 441.56 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-methoxy-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 46362638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).