2-[4-[[5-butyl-3-(1,1-difluoropropyl)-1,2,4-triazol-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide

C29H36F2N6O4S — CID 171562158

IUPAC2-[4-[[5-butyl-3-(1,1-difluoropropyl)-1,2,4-triazol-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide
SMILESCCCCc1nc(C(F)(F)CC)nn1Cc1ccc(-c2ncccc2S(=O)(=O)Nc2onc(C)c2C)c(COCC)c1
InChIInChI=1S/C29H36F2N6O4S/c1-6-9-12-25-33-28(29(30,31)7-2)34-37(25)17-21-13-14-23(22(16-21)18-40-8-3)26-24(11-10-15-32-26)42(38,39)36-27-19(4)20(5)35-41-27/h10-11,13-16,36H,6-9,12,17-18H2,1-5H3
InChIKeyNHNYXJLASUMODE-UHFFFAOYSA-N
MW602.71 g/mol
LogP6.17
Rot. Bonds14

About 2-[4-[[5-butyl-3-(1,1-difluoropropyl)-1,2,4-triazol-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide

2-[4-[[5-butyl-3-(1,1-difluoropropyl)-1,2,4-triazol-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide (PubChem CID 171562158) has the molecular formula C29H36F2N6O4S and a molecular weight of 602.71 g/mol. Its IUPAC name is 2-[4-[[5-butyl-3-(1,1-difluoropropyl)-1,2,4-triazol-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide.

Molecular Properties

Compound Name2-[4-[[5-butyl-3-(1,1-difluoropropyl)-1,2,4-triazol-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide
PubChem CID171562158
Molecular FormulaC29H36F2N6O4S
Molecular Weight602.71 g/mol
Exact Mass602.25
IUPAC Name2-[4-[[5-butyl-3-(1,1-difluoropropyl)-1,2,4-triazol-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide
SMILESCCCCc1nc(C(F)(F)CC)nn1Cc1ccc(-c2ncccc2S(=O)(=O)Nc2onc(C)c2C)c(COCC)c1
InChIInChI=1S/C29H36F2N6O4S/c1-6-9-12-25-33-28(29(30,31)7-2)34-37(25)17-21-13-14-23(22(16-21)18-40-8-3)26-24(11-10-15-32-26)42(38,39)36-27-19(4)20(5)35-41-27/h10-11,13-16,36H,6-9,12,17-18H2,1-5H3
InChIKeyNHNYXJLASUMODE-UHFFFAOYSA-N
XLogP6.17
TPSA125.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.71
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[4-[[5-butyl-3-(1,1-difluoropropyl)-1,2,4-triazol-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-butyl-3-(1,1-difluoropropyl)-1,2,4-triazol-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide?
The IUPAC name of 2-[4-[[5-butyl-3-(1,1-difluoropropyl)-1,2,4-triazol-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide (CID 171562158) is 2-[4-[[5-butyl-3-(1,1-difluoropropyl)-1,2,4-triazol-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide.
What is the SMILES notation for 2-[4-[[5-butyl-3-(1,1-difluoropropyl)-1,2,4-triazol-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide?
The canonical SMILES for 2-[4-[[5-butyl-3-(1,1-difluoropropyl)-1,2,4-triazol-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide is CCCCc1nc(C(F)(F)CC)nn1Cc1ccc(-c2ncccc2S(=O)(=O)Nc2onc(C)c2C)c(COCC)c1.
What is the InChIKey of 2-[4-[[5-butyl-3-(1,1-difluoropropyl)-1,2,4-triazol-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide?
The InChIKey is NHNYXJLASUMODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F2N6O4S/c1-6-9-12-25-33-28(29(30,31)7-2)34-37(25)17-21-13-14-23(22(16-21)18-40-8-3)26-24(11-10-15-32-26)42(38,39)36-27-19(4)20(5)35-41-27/h10-11,13-16,36H,6-9,12,17-18H2,1-5H3.
What are the key properties of 2-[4-[[5-butyl-3-(1,1-difluoropropyl)-1,2,4-triazol-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide?
2-[4-[[5-butyl-3-(1,1-difluoropropyl)-1,2,4-triazol-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide has a molecular weight of 602.71 g/mol, XLogP of 6.17, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-butyl-3-(1,1-difluoropropyl)-1,2,4-triazol-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide is sourced from PubChem (CID 171562158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).