4-[1-(3-butyl-2,6-dioxo-7H-purin-8-yl)-2-(2-fluorophenyl)ethyl]-N-pyridin-3-ylbenzenesulfonamide

C28H27FN6O4S — CID 69115230

IUPAC4-[1-(3-butyl-2,6-dioxo-7H-purin-8-yl)-2-(2-fluorophenyl)ethyl]-N-pyridin-3-ylbenzenesulfonamide
SMILESCCCCn1c(=O)[nH]c(=O)c2[nH]c(C(Cc3ccccc3F)c3ccc(S(=O)(=O)Nc4cccnc4)cc3)nc21
InChIInChI=1S/C28H27FN6O4S/c1-2-3-15-35-26-24(27(36)33-28(35)37)31-25(32-26)22(16-19-7-4-5-9-23(19)29)18-10-12-21(13-11-18)40(38,39)34-20-8-6-14-30-17-20/h4-14,17,22,34H,2-3,15-16H2,1H3,(H,31,32)(H,33,36,37)
InChIKeyBGHSWJDFNCEFRO-UHFFFAOYSA-N
MW562.63 g/mol
LogP3.92
Rot. Bonds10

About 4-[1-(3-butyl-2,6-dioxo-7H-purin-8-yl)-2-(2-fluorophenyl)ethyl]-N-pyridin-3-ylbenzenesulfonamide

4-[1-(3-butyl-2,6-dioxo-7H-purin-8-yl)-2-(2-fluorophenyl)ethyl]-N-pyridin-3-ylbenzenesulfonamide (PubChem CID 69115230) has the molecular formula C28H27FN6O4S and a molecular weight of 562.63 g/mol. Its IUPAC name is 4-[1-(3-butyl-2,6-dioxo-7H-purin-8-yl)-2-(2-fluorophenyl)ethyl]-N-pyridin-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[1-(3-butyl-2,6-dioxo-7H-purin-8-yl)-2-(2-fluorophenyl)ethyl]-N-pyridin-3-ylbenzenesulfonamide
PubChem CID69115230
Molecular FormulaC28H27FN6O4S
Molecular Weight562.63 g/mol
Exact Mass562.18
IUPAC Name4-[1-(3-butyl-2,6-dioxo-7H-purin-8-yl)-2-(2-fluorophenyl)ethyl]-N-pyridin-3-ylbenzenesulfonamide
SMILESCCCCn1c(=O)[nH]c(=O)c2[nH]c(C(Cc3ccccc3F)c3ccc(S(=O)(=O)Nc4cccnc4)cc3)nc21
InChIInChI=1S/C28H27FN6O4S/c1-2-3-15-35-26-24(27(36)33-28(35)37)31-25(32-26)22(16-19-7-4-5-9-23(19)29)18-10-12-21(13-11-18)40(38,39)34-20-8-6-14-30-17-20/h4-14,17,22,34H,2-3,15-16H2,1H3,(H,31,32)(H,33,36,37)
InChIKeyBGHSWJDFNCEFRO-UHFFFAOYSA-N
XLogP3.92
TPSA142.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.63
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-butyl-2,6-dioxo-7H-purin-8-yl)-2-(2-fluorophenyl)ethyl]-N-pyridin-3-ylbenzenesulfonamide?
The IUPAC name of 4-[1-(3-butyl-2,6-dioxo-7H-purin-8-yl)-2-(2-fluorophenyl)ethyl]-N-pyridin-3-ylbenzenesulfonamide (CID 69115230) is 4-[1-(3-butyl-2,6-dioxo-7H-purin-8-yl)-2-(2-fluorophenyl)ethyl]-N-pyridin-3-ylbenzenesulfonamide.
What is the SMILES notation for 4-[1-(3-butyl-2,6-dioxo-7H-purin-8-yl)-2-(2-fluorophenyl)ethyl]-N-pyridin-3-ylbenzenesulfonamide?
The canonical SMILES for 4-[1-(3-butyl-2,6-dioxo-7H-purin-8-yl)-2-(2-fluorophenyl)ethyl]-N-pyridin-3-ylbenzenesulfonamide is CCCCn1c(=O)[nH]c(=O)c2[nH]c(C(Cc3ccccc3F)c3ccc(S(=O)(=O)Nc4cccnc4)cc3)nc21.
What is the InChIKey of 4-[1-(3-butyl-2,6-dioxo-7H-purin-8-yl)-2-(2-fluorophenyl)ethyl]-N-pyridin-3-ylbenzenesulfonamide?
The InChIKey is BGHSWJDFNCEFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O4S/c1-2-3-15-35-26-24(27(36)33-28(35)37)31-25(32-26)22(16-19-7-4-5-9-23(19)29)18-10-12-21(13-11-18)40(38,39)34-20-8-6-14-30-17-20/h4-14,17,22,34H,2-3,15-16H2,1H3,(H,31,32)(H,33,36,37).
What are the key properties of 4-[1-(3-butyl-2,6-dioxo-7H-purin-8-yl)-2-(2-fluorophenyl)ethyl]-N-pyridin-3-ylbenzenesulfonamide?
4-[1-(3-butyl-2,6-dioxo-7H-purin-8-yl)-2-(2-fluorophenyl)ethyl]-N-pyridin-3-ylbenzenesulfonamide has a molecular weight of 562.63 g/mol, XLogP of 3.92, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-butyl-2,6-dioxo-7H-purin-8-yl)-2-(2-fluorophenyl)ethyl]-N-pyridin-3-ylbenzenesulfonamide is sourced from PubChem (CID 69115230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).