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

C31H40F2N6O5S — CID 171562218

IUPAC2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-(methoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(methoxymethyl)pyridine-3-sulfonamide
SMILESCCCCc1nc(C(F)(F)CCC)nn1Cc1ccc(-c2ncccc2S(=O)(=O)N(COC)c2onc(C)c2C)c(COC)c1
InChIInChI=1S/C31H40F2N6O5S/c1-7-9-12-27-35-30(31(32,33)15-8-2)36-38(27)18-23-13-14-25(24(17-23)19-42-5)28-26(11-10-16-34-28)45(40,41)39(20-43-6)29-21(3)22(4)37-44-29/h10-11,13-14,16-17H,7-9,12,15,18-20H2,1-6H3
InChIKeyBDALASLXGCAFOI-UHFFFAOYSA-N
MW646.76 g/mol
LogP6.17
Rot. Bonds16

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

2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-(methoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(methoxymethyl)pyridine-3-sulfonamide (PubChem CID 171562218) has the molecular formula C31H40F2N6O5S and a molecular weight of 646.76 g/mol. Its IUPAC name is 2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-(methoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(methoxymethyl)pyridine-3-sulfonamide.

Molecular Properties

Compound Name2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-(methoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(methoxymethyl)pyridine-3-sulfonamide
PubChem CID171562218
Molecular FormulaC31H40F2N6O5S
Molecular Weight646.76 g/mol
Exact Mass646.27
IUPAC Name2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-(methoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(methoxymethyl)pyridine-3-sulfonamide
SMILESCCCCc1nc(C(F)(F)CCC)nn1Cc1ccc(-c2ncccc2S(=O)(=O)N(COC)c2onc(C)c2C)c(COC)c1
InChIInChI=1S/C31H40F2N6O5S/c1-7-9-12-27-35-30(31(32,33)15-8-2)36-38(27)18-23-13-14-25(24(17-23)19-42-5)28-26(11-10-16-34-28)45(40,41)39(20-43-6)29-21(3)22(4)37-44-29/h10-11,13-14,16-17H,7-9,12,15,18-20H2,1-6H3
InChIKeyBDALASLXGCAFOI-UHFFFAOYSA-N
XLogP6.17
TPSA125.47 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.76
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-(methoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(methoxymethyl)pyridine-3-sulfonamide?
The IUPAC name of 2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-(methoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(methoxymethyl)pyridine-3-sulfonamide (CID 171562218) is 2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-(methoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(methoxymethyl)pyridine-3-sulfonamide.
What is the SMILES notation for 2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-(methoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(methoxymethyl)pyridine-3-sulfonamide?
The canonical SMILES for 2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-(methoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(methoxymethyl)pyridine-3-sulfonamide is CCCCc1nc(C(F)(F)CCC)nn1Cc1ccc(-c2ncccc2S(=O)(=O)N(COC)c2onc(C)c2C)c(COC)c1.
What is the InChIKey of 2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-(methoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(methoxymethyl)pyridine-3-sulfonamide?
The InChIKey is BDALASLXGCAFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F2N6O5S/c1-7-9-12-27-35-30(31(32,33)15-8-2)36-38(27)18-23-13-14-25(24(17-23)19-42-5)28-26(11-10-16-34-28)45(40,41)39(20-43-6)29-21(3)22(4)37-44-29/h10-11,13-14,16-17H,7-9,12,15,18-20H2,1-6H3.
What are the key properties of 2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-(methoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(methoxymethyl)pyridine-3-sulfonamide?
2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-(methoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(methoxymethyl)pyridine-3-sulfonamide has a molecular weight of 646.76 g/mol, XLogP of 6.17, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-(methoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(methoxymethyl)pyridine-3-sulfonamide is sourced from PubChem (CID 171562218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).