4-tert-butyl-N-methyl-N-[1-[4-oxo-3-[4-(2-piperidin-1-ylethoxy)phenyl]quinazolin-2-yl]ethyl]benzenesulfonamide

C34H42N4O4S — CID 66689264

About 4-tert-butyl-N-methyl-N-[1-[4-oxo-3-[4-(2-piperidin-1-ylethoxy)phenyl]quinazolin-2-yl]ethyl]benzenesulfonamide

4-tert-butyl-N-methyl-N-[1-[4-oxo-3-[4-(2-piperidin-1-ylethoxy)phenyl]quinazolin-2-yl]ethyl]benzenesulfonamide (PubChem CID 66689264) has the molecular formula C34H42N4O4S and a molecular weight of 602.80 g/mol. Its IUPAC name is 4-tert-butyl-N-methyl-N-[1-[4-oxo-3-[4-(2-piperidin-1-ylethoxy)phenyl]quinazolin-2-yl]ethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-methyl-N-[1-[4-oxo-3-[4-(2-piperidin-1-ylethoxy)phenyl]quinazolin-2-yl]ethyl]benzenesulfonamide
• PubChem CID: 66689264
• Molecular Formula: C34H42N4O4S
• Molecular Weight: 602.80 g/mol
• Exact Mass: 602.29
• IUPAC Name: 4-tert-butyl-N-methyl-N-[1-[4-oxo-3-[4-(2-piperidin-1-ylethoxy)phenyl]quinazolin-2-yl]ethyl]benzenesulfonamide
• SMILES: CC(c1nc2ccccc2c(=O)n1-c1ccc(OCCN2CCCCC2)cc1)N(C)S(=O)(=O)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C34H42N4O4S/c1-25(36(5)43(40,41)29-19-13-26(14-20-29)34(2,3)4)32-35-31-12-8-7-11-30(31)33(39)38(32)27-15-17-28(18-16-27)42-24-23-37-21-9-6-10-22-37/h7-8,11-20,25H,6,9-10,21-24H2,1-5H3
• InChIKey: HOLMZJNFCFBHQQ-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 84.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.80
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-methyl-N-[1-[4-oxo-3-[4-(2-piperidin-1-ylethoxy)phenyl]quinazolin-2-yl]ethyl]benzenesulfonamide?

The IUPAC name of 4-tert-butyl-N-methyl-N-[1-[4-oxo-3-[4-(2-piperidin-1-ylethoxy)phenyl]quinazolin-2-yl]ethyl]benzenesulfonamide (CID 66689264) is 4-tert-butyl-N-methyl-N-[1-[4-oxo-3-[4-(2-piperidin-1-ylethoxy)phenyl]quinazolin-2-yl]ethyl]benzenesulfonamide.

What is the SMILES notation for 4-tert-butyl-N-methyl-N-[1-[4-oxo-3-[4-(2-piperidin-1-ylethoxy)phenyl]quinazolin-2-yl]ethyl]benzenesulfonamide?

The canonical SMILES for 4-tert-butyl-N-methyl-N-[1-[4-oxo-3-[4-(2-piperidin-1-ylethoxy)phenyl]quinazolin-2-yl]ethyl]benzenesulfonamide is CC(c1nc2ccccc2c(=O)n1-c1ccc(OCCN2CCCCC2)cc1)N(C)S(=O)(=O)c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 4-tert-butyl-N-methyl-N-[1-[4-oxo-3-[4-(2-piperidin-1-ylethoxy)phenyl]quinazolin-2-yl]ethyl]benzenesulfonamide?

The InChIKey is HOLMZJNFCFBHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O4S/c1-25(36(5)43(40,41)29-19-13-26(14-20-29)34(2,3)4)32-35-31-12-8-7-11-30(31)33(39)38(32)27-15-17-28(18-16-27)42-24-23-37-21-9-6-10-22-37/h7-8,11-20,25H,6,9-10,21-24H2,1-5H3.

What are the key properties of 4-tert-butyl-N-methyl-N-[1-[4-oxo-3-[4-(2-piperidin-1-ylethoxy)phenyl]quinazolin-2-yl]ethyl]benzenesulfonamide?

4-tert-butyl-N-methyl-N-[1-[4-oxo-3-[4-(2-piperidin-1-ylethoxy)phenyl]quinazolin-2-yl]ethyl]benzenesulfonamide has a molecular weight of 602.80 g/mol, XLogP of 5.93, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-methyl-N-[1-[4-oxo-3-[4-(2-piperidin-1-ylethoxy)phenyl]quinazolin-2-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 66689264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).