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

C22H27N5O3S — CID 46268083

IUPACN-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-methoxy-2,5-dimethylbenzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)Nc2ccc(Nc3cc(N(C)C)nc(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)25-21-13-22(27(4)5)24-16(3)23-21/h7-13,26H,1-6H3,(H,23,24,25)
InChIKeyMSFXMLCTGRIESU-UHFFFAOYSA-N
MW441.56 g/mol
LogP4.02
Rot. Bonds7

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

N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-methoxy-2,5-dimethylbenzenesulfonamide (PubChem CID 46268083) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-methoxy-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-methoxy-2,5-dimethylbenzenesulfonamide
PubChem CID46268083
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC NameN-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-methoxy-2,5-dimethylbenzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)Nc2ccc(Nc3cc(N(C)C)nc(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)25-21-13-22(27(4)5)24-16(3)23-21/h7-13,26H,1-6H3,(H,23,24,25)
InChIKeyMSFXMLCTGRIESU-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-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-methoxy-2,5-dimethylbenzenesulfonamide
CID 46362638
N-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]-4-methoxy-2,5-dimethylbenzenesulfonamide
CID 121074158
N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3,4-difluorobenzenesulfonamide
CID 122296515
5-methoxy-2,4-dimethyl-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 53048209
4-methoxy-2,5-dimethyl-N-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]benzenesulfonamide
CID 122354618
N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-methoxy-2,3-dimethylbenzenesulfonamide
CID 122324173
N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-5-methoxy-2,4-dimethylbenzenesulfonamide
CID 18566802
4-methoxy-2,5-dimethyl-N-(6-oxo-1H-pyridin-3-yl)benzenesulfonamide
CID 110724977
N-[4-(diethylsulfamoyl)phenyl]-4-methoxy-2,5-dimethylbenzenesulfonamide
CID 100528166
1-(4-chlorophenyl)-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 122296514
N-(4-hydroxyphenyl)-5-methoxy-2,4-dimethylbenzenesulfonamide
CID 146672107
N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]formamide
CID 168651654

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-methoxy-2,5-dimethylbenzenesulfonamide?
The IUPAC name of N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-methoxy-2,5-dimethylbenzenesulfonamide (CID 46268083) is N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-methoxy-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-methoxy-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-methoxy-2,5-dimethylbenzenesulfonamide is COc1cc(C)c(S(=O)(=O)Nc2ccc(Nc3cc(N(C)C)nc(C)n3)cc2)cc1C.
What is the InChIKey of N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-methoxy-2,5-dimethylbenzenesulfonamide?
The InChIKey is MSFXMLCTGRIESU-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)25-21-13-22(27(4)5)24-16(3)23-21/h7-13,26H,1-6H3,(H,23,24,25).
What are the key properties of N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-methoxy-2,5-dimethylbenzenesulfonamide?
N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-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-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-methoxy-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 46268083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).