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

C21H25FN6O8S2 — CID 54607106

IUPAC2-methyl-5-[[4-[3-(2,4,6-triaminopyrimidin-5-yl)propoxy]phenyl]carbamoyl]benzenesulfonyl fluoride;sulfuric acid
SMILESCc1ccc(C(=O)Nc2ccc(OCCCc3c(N)nc(N)nc3N)cc2)cc1S(=O)(=O)F.O=S(=O)(O)O
InChIInChI=1S/C21H23FN6O4S.H2O4S/c1-12-4-5-13(11-17(12)33(22,30)31)20(29)26-14-6-8-15(9-7-14)32-10-2-3-16-18(23)27-21(25)28-19(16)24;1-5(2,3)4/h4-9,11H,2-3,10H2,1H3,(H,26,29)(H6,23,24,25,27,28);(H2,1,2,3,4)
InChIKeyTVZNXDBXSOFWKB-UHFFFAOYSA-N
MW572.60 g/mol
LogP1.80
Rot. Bonds8

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

2-methyl-5-[[4-[3-(2,4,6-triaminopyrimidin-5-yl)propoxy]phenyl]carbamoyl]benzenesulfonyl fluoride;sulfuric acid (PubChem CID 54607106) has the molecular formula C21H25FN6O8S2 and a molecular weight of 572.60 g/mol. Its IUPAC name is 2-methyl-5-[[4-[3-(2,4,6-triaminopyrimidin-5-yl)propoxy]phenyl]carbamoyl]benzenesulfonyl fluoride;sulfuric acid.

Molecular Properties

Compound Name2-methyl-5-[[4-[3-(2,4,6-triaminopyrimidin-5-yl)propoxy]phenyl]carbamoyl]benzenesulfonyl fluoride;sulfuric acid
PubChem CID54607106
Molecular FormulaC21H25FN6O8S2
Molecular Weight572.60 g/mol
Exact Mass572.12
IUPAC Name2-methyl-5-[[4-[3-(2,4,6-triaminopyrimidin-5-yl)propoxy]phenyl]carbamoyl]benzenesulfonyl fluoride;sulfuric acid
SMILESCc1ccc(C(=O)Nc2ccc(OCCCc3c(N)nc(N)nc3N)cc2)cc1S(=O)(=O)F.O=S(=O)(O)O
InChIInChI=1S/C21H23FN6O4S.H2O4S/c1-12-4-5-13(11-17(12)33(22,30)31)20(29)26-14-6-8-15(9-7-14)32-10-2-3-16-18(23)27-21(25)28-19(16)24;1-5(2,3)4/h4-9,11H,2-3,10H2,1H3,(H,26,29)(H6,23,24,25,27,28);(H2,1,2,3,4)
InChIKeyTVZNXDBXSOFWKB-UHFFFAOYSA-N
XLogP1.80
TPSA250.91 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500572.60
LogP ≤ 51.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-methyl-3-[[4-[3-(2,4,6-triaminopyrimidin-5-yl)propoxy]phenyl]carbamoyl]benzenesulfonyl fluoride
CID 5139083
N-(4-ethoxyphenyl)-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 19059851
3-(2-aminopyrimidin-5-yl)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide
CID 70860455
N-(4-fluorophenyl)-4-methyl-3-sulfamoylbenzamide
CID 9070427
4-butoxy-N-[3-(diethylsulfamoyl)-4-methylphenyl]benzamide
CID 18205717
N-(4-ethoxyphenyl)-3-(methanesulfonamido)-4-methylbenzamide
CID 41465561
3-chloro-N-[4-(2-hydroxyethoxy)phenyl]-4-methylbenzamide
CID 111116205
4-(4-oxopentoxy)-N-[4-[[4-(4-oxopentoxy)benzoyl]amino]phenyl]benzamide
CID 23520545
3-[(4-methoxyphenyl)sulfamoyl]-4-methyl-N-phenylbenzamide
CID 1039728
3-chloro-N-[4-[3-(dimethylamino)propoxy]phenyl]-4-methylbenzamide
CID 86898203
4-(2-methoxyethoxy)-N-[4-(2-methoxyethoxy)phenyl]benzamide
CID 15943272
4-[(3,4-dimethylphenyl)sulfonylamino]-N-[4-(2-methoxyethoxy)phenyl]benzamide
CID 55658123

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[4-[3-(2,4,6-triaminopyrimidin-5-yl)propoxy]phenyl]carbamoyl]benzenesulfonyl fluoride;sulfuric acid?
The IUPAC name of 2-methyl-5-[[4-[3-(2,4,6-triaminopyrimidin-5-yl)propoxy]phenyl]carbamoyl]benzenesulfonyl fluoride;sulfuric acid (CID 54607106) is 2-methyl-5-[[4-[3-(2,4,6-triaminopyrimidin-5-yl)propoxy]phenyl]carbamoyl]benzenesulfonyl fluoride;sulfuric acid.
What is the SMILES notation for 2-methyl-5-[[4-[3-(2,4,6-triaminopyrimidin-5-yl)propoxy]phenyl]carbamoyl]benzenesulfonyl fluoride;sulfuric acid?
The canonical SMILES for 2-methyl-5-[[4-[3-(2,4,6-triaminopyrimidin-5-yl)propoxy]phenyl]carbamoyl]benzenesulfonyl fluoride;sulfuric acid is Cc1ccc(C(=O)Nc2ccc(OCCCc3c(N)nc(N)nc3N)cc2)cc1S(=O)(=O)F.O=S(=O)(O)O.
What is the InChIKey of 2-methyl-5-[[4-[3-(2,4,6-triaminopyrimidin-5-yl)propoxy]phenyl]carbamoyl]benzenesulfonyl fluoride;sulfuric acid?
The InChIKey is TVZNXDBXSOFWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O4S.H2O4S/c1-12-4-5-13(11-17(12)33(22,30)31)20(29)26-14-6-8-15(9-7-14)32-10-2-3-16-18(23)27-21(25)28-19(16)24;1-5(2,3)4/h4-9,11H,2-3,10H2,1H3,(H,26,29)(H6,23,24,25,27,28);(H2,1,2,3,4).
What are the key properties of 2-methyl-5-[[4-[3-(2,4,6-triaminopyrimidin-5-yl)propoxy]phenyl]carbamoyl]benzenesulfonyl fluoride;sulfuric acid?
2-methyl-5-[[4-[3-(2,4,6-triaminopyrimidin-5-yl)propoxy]phenyl]carbamoyl]benzenesulfonyl fluoride;sulfuric acid has a molecular weight of 572.60 g/mol, XLogP of 1.80, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[4-[3-(2,4,6-triaminopyrimidin-5-yl)propoxy]phenyl]carbamoyl]benzenesulfonyl fluoride;sulfuric acid is sourced from PubChem (CID 54607106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).