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

C22H29N3O2S — CID 67188520

IUPACN-[[1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCc1ccc2c(c1)C(C1(c3ccccn3)CCC1)NCC2
InChIInChI=1S/C22H29N3O2S/c1-2-14-28(26,27)25-16-17-7-8-18-9-13-24-21(19(18)15-17)22(10-5-11-22)20-6-3-4-12-23-20/h3-4,6-8,12,15,21,24-25H,2,5,9-11,13-14,16H2,1H3
InChIKeyKMBOPCFWZPWRRC-UHFFFAOYSA-N
MW399.56 g/mol
LogP3.22
Rot. Bonds7

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

N-[[1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]propane-1-sulfonamide (PubChem CID 67188520) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is N-[[1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[[1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]propane-1-sulfonamide
PubChem CID67188520
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC NameN-[[1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCc1ccc2c(c1)C(C1(c3ccccn3)CCC1)NCC2
InChIInChI=1S/C22H29N3O2S/c1-2-14-28(26,27)25-16-17-7-8-18-9-13-24-21(19(18)15-17)22(10-5-11-22)20-6-3-4-12-23-20/h3-4,6-8,12,15,21,24-25H,2,5,9-11,13-14,16H2,1H3
InChIKeyKMBOPCFWZPWRRC-UHFFFAOYSA-N
XLogP3.22
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[[1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]propane-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]propane-1-sulfonamide?
The IUPAC name of N-[[1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]propane-1-sulfonamide (CID 67188520) is N-[[1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]propane-1-sulfonamide.
What is the SMILES notation for N-[[1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]propane-1-sulfonamide?
The canonical SMILES for N-[[1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]propane-1-sulfonamide is CCCS(=O)(=O)NCc1ccc2c(c1)C(C1(c3ccccn3)CCC1)NCC2.
What is the InChIKey of N-[[1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]propane-1-sulfonamide?
The InChIKey is KMBOPCFWZPWRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2S/c1-2-14-28(26,27)25-16-17-7-8-18-9-13-24-21(19(18)15-17)22(10-5-11-22)20-6-3-4-12-23-20/h3-4,6-8,12,15,21,24-25H,2,5,9-11,13-14,16H2,1H3.
What are the key properties of N-[[1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]propane-1-sulfonamide?
N-[[1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]propane-1-sulfonamide has a molecular weight of 399.56 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]propane-1-sulfonamide is sourced from PubChem (CID 67188520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).