N-[[4-tert-butyl-5-methoxy-2-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]-N-(cyclobutylmethyl)propane-2-sulfonamide

C25H36N2O4S — CID 46194093

IUPACN-[[4-tert-butyl-5-methoxy-2-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]-N-(cyclobutylmethyl)propane-2-sulfonamide
SMILESCOc1cc(CN(CC2CCC2)S(=O)(=O)C(C)C)c(-c2ccc[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C25H36N2O4S/c1-17(2)32(29,30)27(15-18-9-7-10-18)16-19-13-23(31-6)22(25(3,4)5)14-21(19)20-11-8-12-26-24(20)28/h8,11-14,17-18H,7,9-10,15-16H2,1-6H3,(H,26,28)
InChIKeyWRAGMDJNVNUCHT-UHFFFAOYSA-N
MW460.64 g/mol
LogP4.69
Rot. Bonds8

About N-[[4-tert-butyl-5-methoxy-2-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]-N-(cyclobutylmethyl)propane-2-sulfonamide

N-[[4-tert-butyl-5-methoxy-2-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]-N-(cyclobutylmethyl)propane-2-sulfonamide (PubChem CID 46194093) has the molecular formula C25H36N2O4S and a molecular weight of 460.64 g/mol. Its IUPAC name is N-[[4-tert-butyl-5-methoxy-2-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]-N-(cyclobutylmethyl)propane-2-sulfonamide.

Molecular Properties

Compound NameN-[[4-tert-butyl-5-methoxy-2-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]-N-(cyclobutylmethyl)propane-2-sulfonamide
PubChem CID46194093
Molecular FormulaC25H36N2O4S
Molecular Weight460.64 g/mol
Exact Mass460.24
IUPAC NameN-[[4-tert-butyl-5-methoxy-2-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]-N-(cyclobutylmethyl)propane-2-sulfonamide
SMILESCOc1cc(CN(CC2CCC2)S(=O)(=O)C(C)C)c(-c2ccc[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C25H36N2O4S/c1-17(2)32(29,30)27(15-18-9-7-10-18)16-19-13-23(31-6)22(25(3,4)5)14-21(19)20-11-8-12-26-24(20)28/h8,11-14,17-18H,7,9-10,15-16H2,1-6H3,(H,26,28)
InChIKeyWRAGMDJNVNUCHT-UHFFFAOYSA-N
XLogP4.69
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.64
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-tert-butyl-5-methoxy-2-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]-N-(cyclobutylmethyl)propane-2-sulfonamide?
The IUPAC name of N-[[4-tert-butyl-5-methoxy-2-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]-N-(cyclobutylmethyl)propane-2-sulfonamide (CID 46194093) is N-[[4-tert-butyl-5-methoxy-2-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]-N-(cyclobutylmethyl)propane-2-sulfonamide.
What is the SMILES notation for N-[[4-tert-butyl-5-methoxy-2-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]-N-(cyclobutylmethyl)propane-2-sulfonamide?
The canonical SMILES for N-[[4-tert-butyl-5-methoxy-2-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]-N-(cyclobutylmethyl)propane-2-sulfonamide is COc1cc(CN(CC2CCC2)S(=O)(=O)C(C)C)c(-c2ccc[nH]c2=O)cc1C(C)(C)C.
What is the InChIKey of N-[[4-tert-butyl-5-methoxy-2-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]-N-(cyclobutylmethyl)propane-2-sulfonamide?
The InChIKey is WRAGMDJNVNUCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O4S/c1-17(2)32(29,30)27(15-18-9-7-10-18)16-19-13-23(31-6)22(25(3,4)5)14-21(19)20-11-8-12-26-24(20)28/h8,11-14,17-18H,7,9-10,15-16H2,1-6H3,(H,26,28).
What are the key properties of N-[[4-tert-butyl-5-methoxy-2-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]-N-(cyclobutylmethyl)propane-2-sulfonamide?
N-[[4-tert-butyl-5-methoxy-2-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]-N-(cyclobutylmethyl)propane-2-sulfonamide has a molecular weight of 460.64 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-tert-butyl-5-methoxy-2-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]-N-(cyclobutylmethyl)propane-2-sulfonamide is sourced from PubChem (CID 46194093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).