N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylquinolin-3-yl)sulfonylphenoxy]propan-1-amine

C32H38N2O5S — CID 10415449

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylquinolin-3-yl)sulfonylphenoxy]propan-1-amine
SMILESCOc1ccc(CCN(C)CCCOc2ccc(S(=O)(=O)c3cc4ccccc4nc3C(C)C)cc2)cc1OC
InChIInChI=1S/C32H38N2O5S/c1-23(2)32-31(22-25-9-6-7-10-28(25)33-32)40(35,36)27-14-12-26(13-15-27)39-20-8-18-34(3)19-17-24-11-16-29(37-4)30(21-24)38-5/h6-7,9-16,21-23H,8,17-20H2,1-5H3
InChIKeyBMVATFZXMWUVSA-UHFFFAOYSA-N
MW562.73 g/mol
LogP6.15
Rot. Bonds13

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylquinolin-3-yl)sulfonylphenoxy]propan-1-amine

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylquinolin-3-yl)sulfonylphenoxy]propan-1-amine (PubChem CID 10415449) has the molecular formula C32H38N2O5S and a molecular weight of 562.73 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylquinolin-3-yl)sulfonylphenoxy]propan-1-amine.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylquinolin-3-yl)sulfonylphenoxy]propan-1-amine
PubChem CID10415449
Molecular FormulaC32H38N2O5S
Molecular Weight562.73 g/mol
Exact Mass562.25
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylquinolin-3-yl)sulfonylphenoxy]propan-1-amine
SMILESCOc1ccc(CCN(C)CCCOc2ccc(S(=O)(=O)c3cc4ccccc4nc3C(C)C)cc2)cc1OC
InChIInChI=1S/C32H38N2O5S/c1-23(2)32-31(22-25-9-6-7-10-28(25)33-32)40(35,36)27-14-12-26(13-15-27)39-20-8-18-34(3)19-17-24-11-16-29(37-4)30(21-24)38-5/h6-7,9-16,21-23H,8,17-20H2,1-5H3
InChIKeyBMVATFZXMWUVSA-UHFFFAOYSA-N
XLogP6.15
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.73
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylquinolin-3-yl)sulfonylphenoxy]propan-1-amine?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylquinolin-3-yl)sulfonylphenoxy]propan-1-amine (CID 10415449) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylquinolin-3-yl)sulfonylphenoxy]propan-1-amine.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylquinolin-3-yl)sulfonylphenoxy]propan-1-amine?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylquinolin-3-yl)sulfonylphenoxy]propan-1-amine is COc1ccc(CCN(C)CCCOc2ccc(S(=O)(=O)c3cc4ccccc4nc3C(C)C)cc2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylquinolin-3-yl)sulfonylphenoxy]propan-1-amine?
The InChIKey is BMVATFZXMWUVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O5S/c1-23(2)32-31(22-25-9-6-7-10-28(25)33-32)40(35,36)27-14-12-26(13-15-27)39-20-8-18-34(3)19-17-24-11-16-29(37-4)30(21-24)38-5/h6-7,9-16,21-23H,8,17-20H2,1-5H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylquinolin-3-yl)sulfonylphenoxy]propan-1-amine?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylquinolin-3-yl)sulfonylphenoxy]propan-1-amine has a molecular weight of 562.73 g/mol, XLogP of 6.15, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylquinolin-3-yl)sulfonylphenoxy]propan-1-amine is sourced from PubChem (CID 10415449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).