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

C32H42F2N6O5S — CID 171562176

IUPAC2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-(ethoxymethyl)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(COCC)c1
InChIInChI=1S/C32H42F2N6O5S/c1-7-10-13-28-36-31(32(33,34)16-8-2)37-39(28)19-24-14-15-26(25(18-24)20-44-9-3)29-27(12-11-17-35-29)46(41,42)40(21-43-6)30-22(4)23(5)38-45-30/h11-12,14-15,17-18H,7-10,13,16,19-21H2,1-6H3
InChIKeyNBGMCVJFZIWGHO-UHFFFAOYSA-N
MW660.79 g/mol
LogP6.56
Rot. Bonds17

About 2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-(ethoxymethyl)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-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(methoxymethyl)pyridine-3-sulfonamide (PubChem CID 171562176) has the molecular formula C32H42F2N6O5S and a molecular weight of 660.79 g/mol. Its IUPAC name is 2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-(ethoxymethyl)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-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(methoxymethyl)pyridine-3-sulfonamide
PubChem CID171562176
Molecular FormulaC32H42F2N6O5S
Molecular Weight660.79 g/mol
Exact Mass660.29
IUPAC Name2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-(ethoxymethyl)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(COCC)c1
InChIInChI=1S/C32H42F2N6O5S/c1-7-10-13-28-36-31(32(33,34)16-8-2)37-39(28)19-24-14-15-26(25(18-24)20-44-9-3)29-27(12-11-17-35-29)46(41,42)40(21-43-6)30-22(4)23(5)38-45-30/h11-12,14-15,17-18H,7-10,13,16,19-21H2,1-6H3
InChIKeyNBGMCVJFZIWGHO-UHFFFAOYSA-N
XLogP6.56
TPSA125.47 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.79
LogP ≤ 56.56
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-(ethoxymethyl)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-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(methoxymethyl)pyridine-3-sulfonamide (CID 171562176) is 2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-(ethoxymethyl)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-(ethoxymethyl)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-(ethoxymethyl)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(COCC)c1.
What is the InChIKey of 2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(methoxymethyl)pyridine-3-sulfonamide?
The InChIKey is NBGMCVJFZIWGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42F2N6O5S/c1-7-10-13-28-36-31(32(33,34)16-8-2)37-39(28)19-24-14-15-26(25(18-24)20-44-9-3)29-27(12-11-17-35-29)46(41,42)40(21-43-6)30-22(4)23(5)38-45-30/h11-12,14-15,17-18H,7-10,13,16,19-21H2,1-6H3.
What are the key properties of 2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-(ethoxymethyl)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-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(methoxymethyl)pyridine-3-sulfonamide has a molecular weight of 660.79 g/mol, XLogP of 6.56, 17 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-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(methoxymethyl)pyridine-3-sulfonamide is sourced from PubChem (CID 171562176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).