N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[1-(3-chlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfinamide

C24H28ClN3O2S — CID 155418332

IUPACN-(5-tert-butyl-1,2-oxazol-3-yl)-2-[1-(3-chlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfinamide
SMILESCC(c1cccc(Cl)c1)N1CCc2ccc(S(=O)Nc3cc(C(C)(C)C)on3)cc2C1
InChIInChI=1S/C24H28ClN3O2S/c1-16(18-6-5-7-20(25)12-18)28-11-10-17-8-9-21(13-19(17)15-28)31(29)27-23-14-22(30-26-23)24(2,3)4/h5-9,12-14,16H,10-11,15H2,1-4H3,(H,26,27)
InChIKeyDBUVINKKWYEINR-UHFFFAOYSA-N
MW458.03 g/mol
LogP5.88
Rot. Bonds5

About N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[1-(3-chlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfinamide

N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[1-(3-chlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfinamide (PubChem CID 155418332) has the molecular formula C24H28ClN3O2S and a molecular weight of 458.03 g/mol. Its IUPAC name is N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[1-(3-chlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfinamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1,2-oxazol-3-yl)-2-[1-(3-chlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfinamide
PubChem CID155418332
Molecular FormulaC24H28ClN3O2S
Molecular Weight458.03 g/mol
Exact Mass457.16
IUPAC NameN-(5-tert-butyl-1,2-oxazol-3-yl)-2-[1-(3-chlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfinamide
SMILESCC(c1cccc(Cl)c1)N1CCc2ccc(S(=O)Nc3cc(C(C)(C)C)on3)cc2C1
InChIInChI=1S/C24H28ClN3O2S/c1-16(18-6-5-7-20(25)12-18)28-11-10-17-8-9-21(13-19(17)15-28)31(29)27-23-14-22(30-26-23)24(2,3)4/h5-9,12-14,16H,10-11,15H2,1-4H3,(H,26,27)
InChIKeyDBUVINKKWYEINR-UHFFFAOYSA-N
XLogP5.88
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.03
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[1-(3-chlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfinamide?
The IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[1-(3-chlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfinamide (CID 155418332) is N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[1-(3-chlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfinamide.
What is the SMILES notation for N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[1-(3-chlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfinamide?
The canonical SMILES for N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[1-(3-chlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfinamide is CC(c1cccc(Cl)c1)N1CCc2ccc(S(=O)Nc3cc(C(C)(C)C)on3)cc2C1.
What is the InChIKey of N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[1-(3-chlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfinamide?
The InChIKey is DBUVINKKWYEINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O2S/c1-16(18-6-5-7-20(25)12-18)28-11-10-17-8-9-21(13-19(17)15-28)31(29)27-23-14-22(30-26-23)24(2,3)4/h5-9,12-14,16H,10-11,15H2,1-4H3,(H,26,27).
What are the key properties of N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[1-(3-chlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfinamide?
N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[1-(3-chlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfinamide has a molecular weight of 458.03 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[1-(3-chlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfinamide is sourced from PubChem (CID 155418332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).