3-[[3-(2-amino-6-oxo-1H-purin-9-yl)phenyl]sulfamoyl]benzenesulfonyl fluoride

C17H13FN6O5S2 — CID 135491173

IUPAC3-[[3-(2-amino-6-oxo-1H-purin-9-yl)phenyl]sulfamoyl]benzenesulfonyl fluoride
SMILESNc1nc2c(ncn2-c2cccc(NS(=O)(=O)c3cccc(S(=O)(=O)F)c3)c2)c(=O)[nH]1
InChIInChI=1S/C17H13FN6O5S2/c18-30(26,27)12-5-2-6-13(8-12)31(28,29)23-10-3-1-4-11(7-10)24-9-20-14-15(24)21-17(19)22-16(14)25/h1-9,23H,(H3,19,21,22,25)
InChIKeyLVPWLIJBEDSWBB-UHFFFAOYSA-N
MW464.46 g/mol
LogP1.15
Rot. Bonds5

About 3-[[3-(2-amino-6-oxo-1H-purin-9-yl)phenyl]sulfamoyl]benzenesulfonyl fluoride

3-[[3-(2-amino-6-oxo-1H-purin-9-yl)phenyl]sulfamoyl]benzenesulfonyl fluoride (PubChem CID 135491173) has the molecular formula C17H13FN6O5S2 and a molecular weight of 464.46 g/mol. Its IUPAC name is 3-[[3-(2-amino-6-oxo-1H-purin-9-yl)phenyl]sulfamoyl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name3-[[3-(2-amino-6-oxo-1H-purin-9-yl)phenyl]sulfamoyl]benzenesulfonyl fluoride
PubChem CID135491173
Molecular FormulaC17H13FN6O5S2
Molecular Weight464.46 g/mol
Exact Mass464.04
IUPAC Name3-[[3-(2-amino-6-oxo-1H-purin-9-yl)phenyl]sulfamoyl]benzenesulfonyl fluoride
SMILESNc1nc2c(ncn2-c2cccc(NS(=O)(=O)c3cccc(S(=O)(=O)F)c3)c2)c(=O)[nH]1
InChIInChI=1S/C17H13FN6O5S2/c18-30(26,27)12-5-2-6-13(8-12)31(28,29)23-10-3-1-4-11(7-10)24-9-20-14-15(24)21-17(19)22-16(14)25/h1-9,23H,(H3,19,21,22,25)
InChIKeyLVPWLIJBEDSWBB-UHFFFAOYSA-N
XLogP1.15
TPSA169.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.46
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-amino-9-(3-aminophenyl)-1H-purin-6-one;hydrochloride
CID 135539668
2-amino-9-(3,4-dimethoxyphenyl)-1H-purin-6-one
CID 135491182
3-[(2-oxo-1H-pyridin-3-yl)sulfamoyl]benzenesulfonyl fluoride
CID 126815493
N-[3-(benzimidazol-1-yl)phenyl]-4-hydroxy-3-methoxybenzenesulfonamide
CID 118867908
3-fluoro-N-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]benzenesulfonamide
CID 38941439
2-amino-9-ethyl-1H-purin-6-one
CID 135415584
N-[3-(benzimidazol-1-yl)phenyl]-4-(1H-imidazol-2-yl)-3-methoxybenzenesulfonamide
CID 118867895
3-methyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzenesulfonamide
CID 7635918
3-chloro-N-[3-(tetrazol-1-yl)phenyl]benzenesulfonamide
CID 7693123
N-[3-(3-oxo-4H-quinoxalin-2-yl)phenyl]benzenesulfonamide
CID 75454348
2-amino-9-[(1R,2R)-2-hydroxycycloheptyl]-1H-purin-6-one
CID 135439454
3-[[4-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]sulfamoyl]benzenesulfonyl fluoride
CID 166405966

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-amino-6-oxo-1H-purin-9-yl)phenyl]sulfamoyl]benzenesulfonyl fluoride?
The IUPAC name of 3-[[3-(2-amino-6-oxo-1H-purin-9-yl)phenyl]sulfamoyl]benzenesulfonyl fluoride (CID 135491173) is 3-[[3-(2-amino-6-oxo-1H-purin-9-yl)phenyl]sulfamoyl]benzenesulfonyl fluoride.
What is the SMILES notation for 3-[[3-(2-amino-6-oxo-1H-purin-9-yl)phenyl]sulfamoyl]benzenesulfonyl fluoride?
The canonical SMILES for 3-[[3-(2-amino-6-oxo-1H-purin-9-yl)phenyl]sulfamoyl]benzenesulfonyl fluoride is Nc1nc2c(ncn2-c2cccc(NS(=O)(=O)c3cccc(S(=O)(=O)F)c3)c2)c(=O)[nH]1.
What is the InChIKey of 3-[[3-(2-amino-6-oxo-1H-purin-9-yl)phenyl]sulfamoyl]benzenesulfonyl fluoride?
The InChIKey is LVPWLIJBEDSWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN6O5S2/c18-30(26,27)12-5-2-6-13(8-12)31(28,29)23-10-3-1-4-11(7-10)24-9-20-14-15(24)21-17(19)22-16(14)25/h1-9,23H,(H3,19,21,22,25).
What are the key properties of 3-[[3-(2-amino-6-oxo-1H-purin-9-yl)phenyl]sulfamoyl]benzenesulfonyl fluoride?
3-[[3-(2-amino-6-oxo-1H-purin-9-yl)phenyl]sulfamoyl]benzenesulfonyl fluoride has a molecular weight of 464.46 g/mol, XLogP of 1.15, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-amino-6-oxo-1H-purin-9-yl)phenyl]sulfamoyl]benzenesulfonyl fluoride is sourced from PubChem (CID 135491173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).