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

C30H38F2N6O4S — CID 171562200

IUPAC2-[4-[[3-butyl-5-(1,1-difluorobutyl)-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)CCC)n(Cc2ccc(-c3ncccc3S(=O)(=O)Nc3onc(C)c3C)c(COCC)c2)n1
InChIInChI=1S/C30H38F2N6O4S/c1-6-9-12-26-34-29(30(31,32)15-7-2)38(35-26)18-22-13-14-24(23(17-22)19-41-8-3)27-25(11-10-16-33-27)43(39,40)37-28-20(4)21(5)36-42-28/h10-11,13-14,16-17,37H,6-9,12,15,18-19H2,1-5H3
InChIKeyLRNSNNRYNLJYPS-UHFFFAOYSA-N
MW616.74 g/mol
LogP6.57
Rot. Bonds15

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

2-[4-[[3-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide (PubChem CID 171562200) has the molecular formula C30H38F2N6O4S and a molecular weight of 616.74 g/mol. Its IUPAC name is 2-[4-[[3-butyl-5-(1,1-difluorobutyl)-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-[[3-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide
PubChem CID171562200
Molecular FormulaC30H38F2N6O4S
Molecular Weight616.74 g/mol
Exact Mass616.26
IUPAC Name2-[4-[[3-butyl-5-(1,1-difluorobutyl)-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)CCC)n(Cc2ccc(-c3ncccc3S(=O)(=O)Nc3onc(C)c3C)c(COCC)c2)n1
InChIInChI=1S/C30H38F2N6O4S/c1-6-9-12-26-34-29(30(31,32)15-7-2)38(35-26)18-22-13-14-24(23(17-22)19-41-8-3)27-25(11-10-16-33-27)43(39,40)37-28-20(4)21(5)36-42-28/h10-11,13-14,16-17,37H,6-9,12,15,18-19H2,1-5H3
InChIKeyLRNSNNRYNLJYPS-UHFFFAOYSA-N
XLogP6.57
TPSA125.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.74
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[4-[[3-butyl-5-(1,1-difluorobutyl)-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-[[3-butyl-5-(1,1-difluorobutyl)-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-[[3-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide (CID 171562200) is 2-[4-[[3-butyl-5-(1,1-difluorobutyl)-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-[[3-butyl-5-(1,1-difluorobutyl)-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-[[3-butyl-5-(1,1-difluorobutyl)-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)CCC)n(Cc2ccc(-c3ncccc3S(=O)(=O)Nc3onc(C)c3C)c(COCC)c2)n1.
What is the InChIKey of 2-[4-[[3-butyl-5-(1,1-difluorobutyl)-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 LRNSNNRYNLJYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F2N6O4S/c1-6-9-12-26-34-29(30(31,32)15-7-2)38(35-26)18-22-13-14-24(23(17-22)19-41-8-3)27-25(11-10-16-33-27)43(39,40)37-28-20(4)21(5)36-42-28/h10-11,13-14,16-17,37H,6-9,12,15,18-19H2,1-5H3.
What are the key properties of 2-[4-[[3-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide?
2-[4-[[3-butyl-5-(1,1-difluorobutyl)-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 616.74 g/mol, XLogP of 6.57, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-butyl-5-(1,1-difluorobutyl)-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 171562200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).