2-[4-[(2-butyl-4-oxo-5-phenacylimidazo[4,5-c]pyridin-3-yl)methyl]-3-fluorophenyl]benzenesulfonamide

C31H29FN4O4S — CID 10578989

IUPAC2-[4-[(2-butyl-4-oxo-5-phenacylimidazo[4,5-c]pyridin-3-yl)methyl]-3-fluorophenyl]benzenesulfonamide
SMILESCCCCc1nc2ccn(CC(=O)c3ccccc3)c(=O)c2n1Cc1ccc(-c2ccccc2S(N)(=O)=O)cc1F
InChIInChI=1S/C31H29FN4O4S/c1-2-3-13-29-34-26-16-17-35(20-27(37)21-9-5-4-6-10-21)31(38)30(26)36(29)19-23-15-14-22(18-25(23)32)24-11-7-8-12-28(24)41(33,39)40/h4-12,14-18H,2-3,13,19-20H2,1H3,(H2,33,39,40)
InChIKeyWJHLVUMBHRQHCD-UHFFFAOYSA-N
MW572.66 g/mol
LogP4.93
Rot. Bonds10

About 2-[4-[(2-butyl-4-oxo-5-phenacylimidazo[4,5-c]pyridin-3-yl)methyl]-3-fluorophenyl]benzenesulfonamide

2-[4-[(2-butyl-4-oxo-5-phenacylimidazo[4,5-c]pyridin-3-yl)methyl]-3-fluorophenyl]benzenesulfonamide (PubChem CID 10578989) has the molecular formula C31H29FN4O4S and a molecular weight of 572.66 g/mol. Its IUPAC name is 2-[4-[(2-butyl-4-oxo-5-phenacylimidazo[4,5-c]pyridin-3-yl)methyl]-3-fluorophenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-[4-[(2-butyl-4-oxo-5-phenacylimidazo[4,5-c]pyridin-3-yl)methyl]-3-fluorophenyl]benzenesulfonamide
PubChem CID10578989
Molecular FormulaC31H29FN4O4S
Molecular Weight572.66 g/mol
Exact Mass572.19
IUPAC Name2-[4-[(2-butyl-4-oxo-5-phenacylimidazo[4,5-c]pyridin-3-yl)methyl]-3-fluorophenyl]benzenesulfonamide
SMILESCCCCc1nc2ccn(CC(=O)c3ccccc3)c(=O)c2n1Cc1ccc(-c2ccccc2S(N)(=O)=O)cc1F
InChIInChI=1S/C31H29FN4O4S/c1-2-3-13-29-34-26-16-17-35(20-27(37)21-9-5-4-6-10-21)31(38)30(26)36(29)19-23-15-14-22(18-25(23)32)24-11-7-8-12-28(24)41(33,39)40/h4-12,14-18H,2-3,13,19-20H2,1H3,(H2,33,39,40)
InChIKeyWJHLVUMBHRQHCD-UHFFFAOYSA-N
XLogP4.93
TPSA117.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.66
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[(2-butyl-4-oxo-5-phenacylimidazo[4,5-c]pyridin-3-yl)methyl]phenyl]benzonitrile
CID 10413651
2-[3-[[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-2-ethyl-4-oxoimidazo[4,5-c]pyridin-5-yl]-N,N-dimethylacetamide
CID 10698239
N-tert-butyl-2-[3-fluoro-4-[[4-oxo-5-(2-oxo-2-piperidin-1-ylethyl)-2-propylimidazo[4,5-c]pyridin-3-yl]methyl]phenyl]benzenesulfonamide
CID 10579754
2-[2-butyl-3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]acetic acid
CID 11743965
2-[2-butyl-3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]-N,N-diphenylacetamide
CID 10099966
3,5-bis[[4-(2-aminophenyl)phenyl]methyl]-2-butylimidazo[4,5-c]pyridin-4-one
CID 19349858
2-[4-[[2-butyl-3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]phenyl]benzonitrile
CID 10348085
2-[[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid
CID 10460419
2-[4-[[2-butyl-5-(cyanomethyl)-4-oxoimidazo[4,5-c]pyridin-3-yl]methyl]phenyl]benzonitrile
CID 19349852
N-[2-[4-[[3-butyl-5-oxo-1-[5-(propanoylamino)-2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylbenzamide
CID 10462598
2-butyl-5-(2-oxo-2-piperidin-1-ylethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridin-4-one
CID 10099064
N-tert-butyl-2-[4-[[3-butyl-1-(2-chloro-5-pentanoylphenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]benzenesulfonamide
CID 10009515

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-butyl-4-oxo-5-phenacylimidazo[4,5-c]pyridin-3-yl)methyl]-3-fluorophenyl]benzenesulfonamide?
The IUPAC name of 2-[4-[(2-butyl-4-oxo-5-phenacylimidazo[4,5-c]pyridin-3-yl)methyl]-3-fluorophenyl]benzenesulfonamide (CID 10578989) is 2-[4-[(2-butyl-4-oxo-5-phenacylimidazo[4,5-c]pyridin-3-yl)methyl]-3-fluorophenyl]benzenesulfonamide.
What is the SMILES notation for 2-[4-[(2-butyl-4-oxo-5-phenacylimidazo[4,5-c]pyridin-3-yl)methyl]-3-fluorophenyl]benzenesulfonamide?
The canonical SMILES for 2-[4-[(2-butyl-4-oxo-5-phenacylimidazo[4,5-c]pyridin-3-yl)methyl]-3-fluorophenyl]benzenesulfonamide is CCCCc1nc2ccn(CC(=O)c3ccccc3)c(=O)c2n1Cc1ccc(-c2ccccc2S(N)(=O)=O)cc1F.
What is the InChIKey of 2-[4-[(2-butyl-4-oxo-5-phenacylimidazo[4,5-c]pyridin-3-yl)methyl]-3-fluorophenyl]benzenesulfonamide?
The InChIKey is WJHLVUMBHRQHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O4S/c1-2-3-13-29-34-26-16-17-35(20-27(37)21-9-5-4-6-10-21)31(38)30(26)36(29)19-23-15-14-22(18-25(23)32)24-11-7-8-12-28(24)41(33,39)40/h4-12,14-18H,2-3,13,19-20H2,1H3,(H2,33,39,40).
What are the key properties of 2-[4-[(2-butyl-4-oxo-5-phenacylimidazo[4,5-c]pyridin-3-yl)methyl]-3-fluorophenyl]benzenesulfonamide?
2-[4-[(2-butyl-4-oxo-5-phenacylimidazo[4,5-c]pyridin-3-yl)methyl]-3-fluorophenyl]benzenesulfonamide has a molecular weight of 572.66 g/mol, XLogP of 4.93, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-butyl-4-oxo-5-phenacylimidazo[4,5-c]pyridin-3-yl)methyl]-3-fluorophenyl]benzenesulfonamide is sourced from PubChem (CID 10578989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).