N-(2-aminoethyl)-N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide

C26H36ClN3O3S — CID 58246216

IUPACN-(2-aminoethyl)-N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)N(CCN)CCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2
InChIInChI=1S/C26H36ClN3O3S/c1-2-18-34(31,32)30(15-13-28)16-17-33-23-9-4-20-10-14-29-25(24(20)19-23)26(11-3-12-26)21-5-7-22(27)8-6-21/h4-9,19,25,29H,2-3,10-18,28H2,1H3
InChIKeyRTZMOJNFHOLHID-UHFFFAOYSA-N
MW506.11 g/mol
LogP4.03
Rot. Bonds11

About N-(2-aminoethyl)-N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide

N-(2-aminoethyl)-N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide (PubChem CID 58246216) has the molecular formula C26H36ClN3O3S and a molecular weight of 506.11 g/mol. Its IUPAC name is N-(2-aminoethyl)-N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide
PubChem CID58246216
Molecular FormulaC26H36ClN3O3S
Molecular Weight506.11 g/mol
Exact Mass505.22
IUPAC NameN-(2-aminoethyl)-N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)N(CCN)CCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2
InChIInChI=1S/C26H36ClN3O3S/c1-2-18-34(31,32)30(15-13-28)16-17-33-23-9-4-20-10-14-29-25(24(20)19-23)26(11-3-12-26)21-5-7-22(27)8-6-21/h4-9,19,25,29H,2-3,10-18,28H2,1H3
InChIKeyRTZMOJNFHOLHID-UHFFFAOYSA-N
XLogP4.03
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.11
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide?
The IUPAC name of N-(2-aminoethyl)-N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide (CID 58246216) is N-(2-aminoethyl)-N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide.
What is the SMILES notation for N-(2-aminoethyl)-N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide?
The canonical SMILES for N-(2-aminoethyl)-N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide is CCCS(=O)(=O)N(CCN)CCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2.
What is the InChIKey of N-(2-aminoethyl)-N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide?
The InChIKey is RTZMOJNFHOLHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClN3O3S/c1-2-18-34(31,32)30(15-13-28)16-17-33-23-9-4-20-10-14-29-25(24(20)19-23)26(11-3-12-26)21-5-7-22(27)8-6-21/h4-9,19,25,29H,2-3,10-18,28H2,1H3.
What are the key properties of N-(2-aminoethyl)-N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide?
N-(2-aminoethyl)-N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide has a molecular weight of 506.11 g/mol, XLogP of 4.03, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide is sourced from PubChem (CID 58246216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).