1-[(3-chlorophenyl)methyl]-7-(1-propylsulfonylazetidin-3-yl)oxy-1,2,3,4-tetrahydronaphthalen-2-amine

C23H29ClN2O3S — CID 46870633

IUPAC1-[(3-chlorophenyl)methyl]-7-(1-propylsulfonylazetidin-3-yl)oxy-1,2,3,4-tetrahydronaphthalen-2-amine
SMILESCCCS(=O)(=O)N1CC(Oc2ccc3c(c2)C(Cc2cccc(Cl)c2)C(N)CC3)C1
InChIInChI=1S/C23H29ClN2O3S/c1-2-10-30(27,28)26-14-20(15-26)29-19-8-6-17-7-9-23(25)22(21(17)13-19)12-16-4-3-5-18(24)11-16/h3-6,8,11,13,20,22-23H,2,7,9-10,12,14-15,25H2,1H3
InChIKeyZEHJDLQFSGUSOK-UHFFFAOYSA-N
MW449.02 g/mol
LogP3.74
Rot. Bonds7

About 1-[(3-chlorophenyl)methyl]-7-(1-propylsulfonylazetidin-3-yl)oxy-1,2,3,4-tetrahydronaphthalen-2-amine

1-[(3-chlorophenyl)methyl]-7-(1-propylsulfonylazetidin-3-yl)oxy-1,2,3,4-tetrahydronaphthalen-2-amine (PubChem CID 46870633) has the molecular formula C23H29ClN2O3S and a molecular weight of 449.02 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-7-(1-propylsulfonylazetidin-3-yl)oxy-1,2,3,4-tetrahydronaphthalen-2-amine.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-7-(1-propylsulfonylazetidin-3-yl)oxy-1,2,3,4-tetrahydronaphthalen-2-amine
PubChem CID46870633
Molecular FormulaC23H29ClN2O3S
Molecular Weight449.02 g/mol
Exact Mass448.16
IUPAC Name1-[(3-chlorophenyl)methyl]-7-(1-propylsulfonylazetidin-3-yl)oxy-1,2,3,4-tetrahydronaphthalen-2-amine
SMILESCCCS(=O)(=O)N1CC(Oc2ccc3c(c2)C(Cc2cccc(Cl)c2)C(N)CC3)C1
InChIInChI=1S/C23H29ClN2O3S/c1-2-10-30(27,28)26-14-20(15-26)29-19-8-6-17-7-9-23(25)22(21(17)13-19)12-16-4-3-5-18(24)11-16/h3-6,8,11,13,20,22-23H,2,7,9-10,12,14-15,25H2,1H3
InChIKeyZEHJDLQFSGUSOK-UHFFFAOYSA-N
XLogP3.74
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.02
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-7-(1-propylsulfonylazetidin-3-yl)oxy-1,2,3,4-tetrahydronaphthalen-2-amine?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-7-(1-propylsulfonylazetidin-3-yl)oxy-1,2,3,4-tetrahydronaphthalen-2-amine (CID 46870633) is 1-[(3-chlorophenyl)methyl]-7-(1-propylsulfonylazetidin-3-yl)oxy-1,2,3,4-tetrahydronaphthalen-2-amine.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-7-(1-propylsulfonylazetidin-3-yl)oxy-1,2,3,4-tetrahydronaphthalen-2-amine?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-7-(1-propylsulfonylazetidin-3-yl)oxy-1,2,3,4-tetrahydronaphthalen-2-amine is CCCS(=O)(=O)N1CC(Oc2ccc3c(c2)C(Cc2cccc(Cl)c2)C(N)CC3)C1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-7-(1-propylsulfonylazetidin-3-yl)oxy-1,2,3,4-tetrahydronaphthalen-2-amine?
The InChIKey is ZEHJDLQFSGUSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O3S/c1-2-10-30(27,28)26-14-20(15-26)29-19-8-6-17-7-9-23(25)22(21(17)13-19)12-16-4-3-5-18(24)11-16/h3-6,8,11,13,20,22-23H,2,7,9-10,12,14-15,25H2,1H3.
What are the key properties of 1-[(3-chlorophenyl)methyl]-7-(1-propylsulfonylazetidin-3-yl)oxy-1,2,3,4-tetrahydronaphthalen-2-amine?
1-[(3-chlorophenyl)methyl]-7-(1-propylsulfonylazetidin-3-yl)oxy-1,2,3,4-tetrahydronaphthalen-2-amine has a molecular weight of 449.02 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-7-(1-propylsulfonylazetidin-3-yl)oxy-1,2,3,4-tetrahydronaphthalen-2-amine is sourced from PubChem (CID 46870633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).