N-(5-tert-butyl-4-methyl-1,2-oxazol-3-yl)-2-[(1R)-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide

C27H32F3N3O4S — CID 118262964

About N-(5-tert-butyl-4-methyl-1,2-oxazol-3-yl)-2-[(1R)-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide

N-(5-tert-butyl-4-methyl-1,2-oxazol-3-yl)-2-[(1R)-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide (PubChem CID 118262964) has the molecular formula C27H32F3N3O4S and a molecular weight of 551.63 g/mol. Its IUPAC name is N-(5-tert-butyl-4-methyl-1,2-oxazol-3-yl)-2-[(1R)-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

Molecular Properties

• Compound Name: N-(5-tert-butyl-4-methyl-1,2-oxazol-3-yl)-2-[(1R)-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• PubChem CID: 118262964
• Molecular Formula: C27H32F3N3O4S
• Molecular Weight: 551.63 g/mol
• Exact Mass: 551.21
• IUPAC Name: N-(5-tert-butyl-4-methyl-1,2-oxazol-3-yl)-2-[(1R)-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• SMILES: Cc1c(NS(=O)(=O)c2ccc3c(c2)CN([C@H](C)c2ccc(OCC(F)(F)F)cc2)CC3)noc1C(C)(C)C
• InChI: InChI=1S/C27H32F3N3O4S/c1-17-24(26(3,4)5)37-31-25(17)32-38(34,35)23-11-8-20-12-13-33(15-21(20)14-23)18(2)19-6-9-22(10-7-19)36-16-27(28,29)30/h6-11,14,18H,12-13,15-16H2,1-5H3,(H,31,32)/t18-/m1/s1
• InChIKey: GKRZGBCWUABYMP-GOSISDBHSA-N
• XLogP: 6.14
• TPSA: 84.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.63
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-4-methyl-1,2-oxazol-3-yl)-2-[(1R)-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?

The IUPAC name of N-(5-tert-butyl-4-methyl-1,2-oxazol-3-yl)-2-[(1R)-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide (CID 118262964) is N-(5-tert-butyl-4-methyl-1,2-oxazol-3-yl)-2-[(1R)-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

What is the SMILES notation for N-(5-tert-butyl-4-methyl-1,2-oxazol-3-yl)-2-[(1R)-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?

The canonical SMILES for N-(5-tert-butyl-4-methyl-1,2-oxazol-3-yl)-2-[(1R)-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide is Cc1c(NS(=O)(=O)c2ccc3c(c2)CN([C@H](C)c2ccc(OCC(F)(F)F)cc2)CC3)noc1C(C)(C)C.

What is the InChIKey of N-(5-tert-butyl-4-methyl-1,2-oxazol-3-yl)-2-[(1R)-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?

The InChIKey is GKRZGBCWUABYMP-GOSISDBHSA-N. The full InChI is InChI=1S/C27H32F3N3O4S/c1-17-24(26(3,4)5)37-31-25(17)32-38(34,35)23-11-8-20-12-13-33(15-21(20)14-23)18(2)19-6-9-22(10-7-19)36-16-27(28,29)30/h6-11,14,18H,12-13,15-16H2,1-5H3,(H,31,32)/t18-/m1/s1.

What are the key properties of N-(5-tert-butyl-4-methyl-1,2-oxazol-3-yl)-2-[(1R)-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?

N-(5-tert-butyl-4-methyl-1,2-oxazol-3-yl)-2-[(1R)-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide has a molecular weight of 551.63 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-tert-butyl-4-methyl-1,2-oxazol-3-yl)-2-[(1R)-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 118262964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).