4-methyl-3-[[4-[3-(2,4,6-triaminopyrimidin-5-yl)propoxy]phenyl]carbamoyl]benzenesulfonyl fluoride

C21H23FN6O4S — CID 5139083

IUPAC4-methyl-3-[[4-[3-(2,4,6-triaminopyrimidin-5-yl)propoxy]phenyl]carbamoyl]benzenesulfonyl fluoride
SMILESCc1ccc(S(=O)(=O)F)cc1C(=O)Nc1ccc(OCCCc2c(N)nc(N)nc2N)cc1
InChIInChI=1S/C21H23FN6O4S/c1-12-4-9-15(33(22,30)31)11-17(12)20(29)26-13-5-7-14(8-6-13)32-10-2-3-16-18(23)27-21(25)28-19(16)24/h4-9,11H,2-3,10H2,1H3,(H,26,29)(H6,23,24,25,27,28)
InChIKeyMLQRJUSJUOXTME-UHFFFAOYSA-N
MW474.52 g/mol
LogP2.45
Rot. Bonds8

About 4-methyl-3-[[4-[3-(2,4,6-triaminopyrimidin-5-yl)propoxy]phenyl]carbamoyl]benzenesulfonyl fluoride

4-methyl-3-[[4-[3-(2,4,6-triaminopyrimidin-5-yl)propoxy]phenyl]carbamoyl]benzenesulfonyl fluoride (PubChem CID 5139083) has the molecular formula C21H23FN6O4S and a molecular weight of 474.52 g/mol. Its IUPAC name is 4-methyl-3-[[4-[3-(2,4,6-triaminopyrimidin-5-yl)propoxy]phenyl]carbamoyl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name4-methyl-3-[[4-[3-(2,4,6-triaminopyrimidin-5-yl)propoxy]phenyl]carbamoyl]benzenesulfonyl fluoride
PubChem CID5139083
Molecular FormulaC21H23FN6O4S
Molecular Weight474.52 g/mol
Exact Mass474.15
IUPAC Name4-methyl-3-[[4-[3-(2,4,6-triaminopyrimidin-5-yl)propoxy]phenyl]carbamoyl]benzenesulfonyl fluoride
SMILESCc1ccc(S(=O)(=O)F)cc1C(=O)Nc1ccc(OCCCc2c(N)nc(N)nc2N)cc1
InChIInChI=1S/C21H23FN6O4S/c1-12-4-9-15(33(22,30)31)11-17(12)20(29)26-13-5-7-14(8-6-13)32-10-2-3-16-18(23)27-21(25)28-19(16)24/h4-9,11H,2-3,10H2,1H3,(H,26,29)(H6,23,24,25,27,28)
InChIKeyMLQRJUSJUOXTME-UHFFFAOYSA-N
XLogP2.45
TPSA176.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-5-[[4-[3-(2,4,6-triaminopyrimidin-5-yl)propoxy]phenyl]carbamoyl]benzenesulfonyl fluoride;sulfuric acid
CID 54607106
N-(4-ethoxyphenyl)-2-methyl-5-(methylsulfamoyl)benzamide
CID 51297742
N-(4-ethoxyphenyl)-5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzamide
CID 26561579
2-amino-N-(4-butoxyphenyl)-6-methylpyridine-3-carboxamide
CID 83577781
N-[4-(3-amino-3-oxopropoxy)phenyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 55962001
5-[(4-fluorophenyl)sulfamoyl]-2-methyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]benzamide
CID 134010401
2-methyl-N-[4-(propanoylamino)phenyl]-5-sulfamoylbenzamide
CID 55846368
5-(diethylsulfamoyl)-2-methyl-N-(4-methylphenyl)benzamide
CID 8760171
5-(cyclopropylsulfamoyl)-N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-2-methylbenzamide
CID 30859946
5-amino-N-(3-butoxyphenyl)-2-methylbenzamide;hydrochloride
CID 120625137
3-(2-aminopyrimidin-5-yl)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide
CID 70860455
N-[4-(2-aminoethoxy)phenyl]-2-methylbenzamide
CID 28754762

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[4-[3-(2,4,6-triaminopyrimidin-5-yl)propoxy]phenyl]carbamoyl]benzenesulfonyl fluoride?
The IUPAC name of 4-methyl-3-[[4-[3-(2,4,6-triaminopyrimidin-5-yl)propoxy]phenyl]carbamoyl]benzenesulfonyl fluoride (CID 5139083) is 4-methyl-3-[[4-[3-(2,4,6-triaminopyrimidin-5-yl)propoxy]phenyl]carbamoyl]benzenesulfonyl fluoride.
What is the SMILES notation for 4-methyl-3-[[4-[3-(2,4,6-triaminopyrimidin-5-yl)propoxy]phenyl]carbamoyl]benzenesulfonyl fluoride?
The canonical SMILES for 4-methyl-3-[[4-[3-(2,4,6-triaminopyrimidin-5-yl)propoxy]phenyl]carbamoyl]benzenesulfonyl fluoride is Cc1ccc(S(=O)(=O)F)cc1C(=O)Nc1ccc(OCCCc2c(N)nc(N)nc2N)cc1.
What is the InChIKey of 4-methyl-3-[[4-[3-(2,4,6-triaminopyrimidin-5-yl)propoxy]phenyl]carbamoyl]benzenesulfonyl fluoride?
The InChIKey is MLQRJUSJUOXTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O4S/c1-12-4-9-15(33(22,30)31)11-17(12)20(29)26-13-5-7-14(8-6-13)32-10-2-3-16-18(23)27-21(25)28-19(16)24/h4-9,11H,2-3,10H2,1H3,(H,26,29)(H6,23,24,25,27,28).
What are the key properties of 4-methyl-3-[[4-[3-(2,4,6-triaminopyrimidin-5-yl)propoxy]phenyl]carbamoyl]benzenesulfonyl fluoride?
4-methyl-3-[[4-[3-(2,4,6-triaminopyrimidin-5-yl)propoxy]phenyl]carbamoyl]benzenesulfonyl fluoride has a molecular weight of 474.52 g/mol, XLogP of 2.45, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[4-[3-(2,4,6-triaminopyrimidin-5-yl)propoxy]phenyl]carbamoyl]benzenesulfonyl fluoride is sourced from PubChem (CID 5139083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).