N-tert-butyl-2-[4-[[4-butyl-2-methyl-6-oxo-1-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]pyrimidin-5-yl]methyl]phenyl]benzenesulfonamide

C32H36F3N5O4S — CID 68754903

About N-tert-butyl-2-[4-[[4-butyl-2-methyl-6-oxo-1-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]pyrimidin-5-yl]methyl]phenyl]benzenesulfonamide

N-tert-butyl-2-[4-[[4-butyl-2-methyl-6-oxo-1-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]pyrimidin-5-yl]methyl]phenyl]benzenesulfonamide (PubChem CID 68754903) has the molecular formula C32H36F3N5O4S and a molecular weight of 643.73 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[[4-butyl-2-methyl-6-oxo-1-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]pyrimidin-5-yl]methyl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[4-[[4-butyl-2-methyl-6-oxo-1-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]pyrimidin-5-yl]methyl]phenyl]benzenesulfonamide
• PubChem CID: 68754903
• Molecular Formula: C32H36F3N5O4S
• Molecular Weight: 643.73 g/mol
• Exact Mass: 643.24
• IUPAC Name: N-tert-butyl-2-[4-[[4-butyl-2-methyl-6-oxo-1-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]pyrimidin-5-yl]methyl]phenyl]benzenesulfonamide
• SMILES: CCCCc1nc(C)n(-c2ncc(OCC(F)(F)F)cn2)c(=O)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)(C)C)cc1
• InChI: InChI=1S/C32H36F3N5O4S/c1-6-7-11-27-26(29(41)40(21(2)38-27)30-36-18-24(19-37-30)44-20-32(33,34)35)17-22-13-15-23(16-14-22)25-10-8-9-12-28(25)45(42,43)39-31(3,4)5/h8-10,12-16,18-19,39H,6-7,11,17,20H2,1-5H3
• InChIKey: ZMZOQOJFHIFDNU-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 116.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.73
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-[[4-butyl-2-methyl-6-oxo-1-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]pyrimidin-5-yl]methyl]phenyl]benzenesulfonamide?

The IUPAC name of N-tert-butyl-2-[4-[[4-butyl-2-methyl-6-oxo-1-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]pyrimidin-5-yl]methyl]phenyl]benzenesulfonamide (CID 68754903) is N-tert-butyl-2-[4-[[4-butyl-2-methyl-6-oxo-1-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]pyrimidin-5-yl]methyl]phenyl]benzenesulfonamide.

What is the SMILES notation for N-tert-butyl-2-[4-[[4-butyl-2-methyl-6-oxo-1-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]pyrimidin-5-yl]methyl]phenyl]benzenesulfonamide?

The canonical SMILES for N-tert-butyl-2-[4-[[4-butyl-2-methyl-6-oxo-1-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]pyrimidin-5-yl]methyl]phenyl]benzenesulfonamide is CCCCc1nc(C)n(-c2ncc(OCC(F)(F)F)cn2)c(=O)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)(C)C)cc1.

What is the InChIKey of N-tert-butyl-2-[4-[[4-butyl-2-methyl-6-oxo-1-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]pyrimidin-5-yl]methyl]phenyl]benzenesulfonamide?

The InChIKey is ZMZOQOJFHIFDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N5O4S/c1-6-7-11-27-26(29(41)40(21(2)38-27)30-36-18-24(19-37-30)44-20-32(33,34)35)17-22-13-15-23(16-14-22)25-10-8-9-12-28(25)45(42,43)39-31(3,4)5/h8-10,12-16,18-19,39H,6-7,11,17,20H2,1-5H3.

What are the key properties of N-tert-butyl-2-[4-[[4-butyl-2-methyl-6-oxo-1-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]pyrimidin-5-yl]methyl]phenyl]benzenesulfonamide?

N-tert-butyl-2-[4-[[4-butyl-2-methyl-6-oxo-1-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]pyrimidin-5-yl]methyl]phenyl]benzenesulfonamide has a molecular weight of 643.73 g/mol, XLogP of 5.95, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[4-[[4-butyl-2-methyl-6-oxo-1-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]pyrimidin-5-yl]methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 68754903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).