N-[[1-[2-(4-chlorophenyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]propane-1-sulfonamide

C22H29ClN2O2S — CID 58246384

IUPACN-[[1-[2-(4-chlorophenyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCc1ccc2c(c1)C(C(C)(C)c1ccc(Cl)cc1)NCC2
InChIInChI=1S/C22H29ClN2O2S/c1-4-13-28(26,27)25-15-16-5-6-17-11-12-24-21(20(17)14-16)22(2,3)18-7-9-19(23)10-8-18/h5-10,14,21,24-25H,4,11-13,15H2,1-3H3
InChIKeyAPWPJLLDCRXOMN-UHFFFAOYSA-N
MW421.01 g/mol
LogP4.33
Rot. Bonds7

About N-[[1-[2-(4-chlorophenyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]propane-1-sulfonamide

N-[[1-[2-(4-chlorophenyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]propane-1-sulfonamide (PubChem CID 58246384) has the molecular formula C22H29ClN2O2S and a molecular weight of 421.01 g/mol. Its IUPAC name is N-[[1-[2-(4-chlorophenyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[[1-[2-(4-chlorophenyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]propane-1-sulfonamide
PubChem CID58246384
Molecular FormulaC22H29ClN2O2S
Molecular Weight421.01 g/mol
Exact Mass420.16
IUPAC NameN-[[1-[2-(4-chlorophenyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCc1ccc2c(c1)C(C(C)(C)c1ccc(Cl)cc1)NCC2
InChIInChI=1S/C22H29ClN2O2S/c1-4-13-28(26,27)25-15-16-5-6-17-11-12-24-21(20(17)14-16)22(2,3)18-7-9-19(23)10-8-18/h5-10,14,21,24-25H,4,11-13,15H2,1-3H3
InChIKeyAPWPJLLDCRXOMN-UHFFFAOYSA-N
XLogP4.33
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.01
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(4-chlorophenyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]propane-1-sulfonamide?
The IUPAC name of N-[[1-[2-(4-chlorophenyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]propane-1-sulfonamide (CID 58246384) is N-[[1-[2-(4-chlorophenyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]propane-1-sulfonamide.
What is the SMILES notation for N-[[1-[2-(4-chlorophenyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]propane-1-sulfonamide?
The canonical SMILES for N-[[1-[2-(4-chlorophenyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]propane-1-sulfonamide is CCCS(=O)(=O)NCc1ccc2c(c1)C(C(C)(C)c1ccc(Cl)cc1)NCC2.
What is the InChIKey of N-[[1-[2-(4-chlorophenyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]propane-1-sulfonamide?
The InChIKey is APWPJLLDCRXOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2O2S/c1-4-13-28(26,27)25-15-16-5-6-17-11-12-24-21(20(17)14-16)22(2,3)18-7-9-19(23)10-8-18/h5-10,14,21,24-25H,4,11-13,15H2,1-3H3.
What are the key properties of N-[[1-[2-(4-chlorophenyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]propane-1-sulfonamide?
N-[[1-[2-(4-chlorophenyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]propane-1-sulfonamide has a molecular weight of 421.01 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(4-chlorophenyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]propane-1-sulfonamide is sourced from PubChem (CID 58246384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).