N-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-2-(trifluoromethyl)benzenesulfonamide

C30H27F4N5O4S — CID 11764587

IUPACN-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCCCCn1c(=O)n(Cc2ccccc2F)c(=O)c2[nH]c(Cc3ccc(NS(=O)(=O)c4ccccc4C(F)(F)F)cc3)nc21
InChIInChI=1S/C30H27F4N5O4S/c1-2-3-16-38-27-26(28(40)39(29(38)41)18-20-8-4-6-10-23(20)31)35-25(36-27)17-19-12-14-21(15-13-19)37-44(42,43)24-11-7-5-9-22(24)30(32,33)34/h4-15,37H,2-3,16-18H2,1H3,(H,35,36)
InChIKeyUEZVXUWRYZAQJC-UHFFFAOYSA-N
MW629.64 g/mol
LogP5.28
Rot. Bonds10

About N-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-2-(trifluoromethyl)benzenesulfonamide

N-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 11764587) has the molecular formula C30H27F4N5O4S and a molecular weight of 629.64 g/mol. Its IUPAC name is N-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID11764587
Molecular FormulaC30H27F4N5O4S
Molecular Weight629.64 g/mol
Exact Mass629.17
IUPAC NameN-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCCCCn1c(=O)n(Cc2ccccc2F)c(=O)c2[nH]c(Cc3ccc(NS(=O)(=O)c4ccccc4C(F)(F)F)cc3)nc21
InChIInChI=1S/C30H27F4N5O4S/c1-2-3-16-38-27-26(28(40)39(29(38)41)18-20-8-4-6-10-23(20)31)35-25(36-27)17-19-12-14-21(15-13-19)37-44(42,43)24-11-7-5-9-22(24)30(32,33)34/h4-15,37H,2-3,16-18H2,1H3,(H,35,36)
InChIKeyUEZVXUWRYZAQJC-UHFFFAOYSA-N
XLogP5.28
TPSA118.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.64
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]sulfamoyl]thiophene-2-carboxylate
CID 10077689
8-[(4-aminophenyl)methyl]-3-butyl-1-[(2-fluorophenyl)methyl]-7H-purine-2,6-dione;2,2,2-trifluoroacetic acid
CID 69115638
4-[8-[(4-acetamidophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]butanoic acid
CID 10074423
methyl 4-[8-[(4-acetamidophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]butanoate
CID 11755954
3-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-2-chloro-6-methylbenzenesulfonamide
CID 69115258
5-chloro-N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-1,3-dimethylpyrazole-4-sulfonamide
CID 10258200
N-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-2-methyl-5-nitrobenzenesulfinamide
CID 142934014
N'-[5-[(1-benzyl-3-butyl-2,6-dioxo-7H-purin-8-yl)methyl]-2-pyridinyl]-N-[4-[[3-butyl-1-[(2,6-difluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]butanediamide
CID 87940039
8-[(4-aminophenyl)methyl]-3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-7H-purine-2,6-dione;2,2,2-trifluoroacetic acid
CID 69115099
trans-methyl (1R,2S)-2-[[1-[(2-fluorophenyl)methyl]-8-[(4-formamidophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]methyl]cyclopropane-1-carboxylate
CID 142841378
4-[4-(8-benzyl-2,6-dioxo-1-propyl-7H-purin-3-yl)butyl]benzenesulfonic acid
CID 10435927
3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-8-[[4-[hydroxy(oxomethyl)amino]phenyl]methyl]-7H-purine-2,6-dione;rhodium
CID 163437744

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-2-(trifluoromethyl)benzenesulfonamide (CID 11764587) is N-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-2-(trifluoromethyl)benzenesulfonamide is CCCCn1c(=O)n(Cc2ccccc2F)c(=O)c2[nH]c(Cc3ccc(NS(=O)(=O)c4ccccc4C(F)(F)F)cc3)nc21.
What is the InChIKey of N-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is UEZVXUWRYZAQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F4N5O4S/c1-2-3-16-38-27-26(28(40)39(29(38)41)18-20-8-4-6-10-23(20)31)35-25(36-27)17-19-12-14-21(15-13-19)37-44(42,43)24-11-7-5-9-22(24)30(32,33)34/h4-15,37H,2-3,16-18H2,1H3,(H,35,36).
What are the key properties of N-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-2-(trifluoromethyl)benzenesulfonamide?
N-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 629.64 g/mol, XLogP of 5.28, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 11764587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).