2-methyl-N-[3-[4-(2-propan-2-ylquinolin-3-yl)sulfonylphenoxy]propyl]propan-2-amine

C25H32N2O3S — CID 10478440

IUPAC2-methyl-N-[3-[4-(2-propan-2-ylquinolin-3-yl)sulfonylphenoxy]propyl]propan-2-amine
SMILESCC(C)c1nc2ccccc2cc1S(=O)(=O)c1ccc(OCCCNC(C)(C)C)cc1
InChIInChI=1S/C25H32N2O3S/c1-18(2)24-23(17-19-9-6-7-10-22(19)27-24)31(28,29)21-13-11-20(12-14-21)30-16-8-15-26-25(3,4)5/h6-7,9-14,17-18,26H,8,15-16H2,1-5H3
InChIKeyDNNZTVIUAOIRAP-UHFFFAOYSA-N
MW440.61 g/mol
LogP5.35
Rot. Bonds8

About 2-methyl-N-[3-[4-(2-propan-2-ylquinolin-3-yl)sulfonylphenoxy]propyl]propan-2-amine

2-methyl-N-[3-[4-(2-propan-2-ylquinolin-3-yl)sulfonylphenoxy]propyl]propan-2-amine (PubChem CID 10478440) has the molecular formula C25H32N2O3S and a molecular weight of 440.61 g/mol. Its IUPAC name is 2-methyl-N-[3-[4-(2-propan-2-ylquinolin-3-yl)sulfonylphenoxy]propyl]propan-2-amine.

Molecular Properties

Compound Name2-methyl-N-[3-[4-(2-propan-2-ylquinolin-3-yl)sulfonylphenoxy]propyl]propan-2-amine
PubChem CID10478440
Molecular FormulaC25H32N2O3S
Molecular Weight440.61 g/mol
Exact Mass440.21
IUPAC Name2-methyl-N-[3-[4-(2-propan-2-ylquinolin-3-yl)sulfonylphenoxy]propyl]propan-2-amine
SMILESCC(C)c1nc2ccccc2cc1S(=O)(=O)c1ccc(OCCCNC(C)(C)C)cc1
InChIInChI=1S/C25H32N2O3S/c1-18(2)24-23(17-19-9-6-7-10-22(19)27-24)31(28,29)21-13-11-20(12-14-21)30-16-8-15-26-25(3,4)5/h6-7,9-14,17-18,26H,8,15-16H2,1-5H3
InChIKeyDNNZTVIUAOIRAP-UHFFFAOYSA-N
XLogP5.35
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.61
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-methyl-N-[3-[4-(2-propan-2-ylquinolin-3-yl)sulfonylphenoxy]propyl]propan-2-amine?
The IUPAC name of 2-methyl-N-[3-[4-(2-propan-2-ylquinolin-3-yl)sulfonylphenoxy]propyl]propan-2-amine (CID 10478440) is 2-methyl-N-[3-[4-(2-propan-2-ylquinolin-3-yl)sulfonylphenoxy]propyl]propan-2-amine.
What is the SMILES notation for 2-methyl-N-[3-[4-(2-propan-2-ylquinolin-3-yl)sulfonylphenoxy]propyl]propan-2-amine?
The canonical SMILES for 2-methyl-N-[3-[4-(2-propan-2-ylquinolin-3-yl)sulfonylphenoxy]propyl]propan-2-amine is CC(C)c1nc2ccccc2cc1S(=O)(=O)c1ccc(OCCCNC(C)(C)C)cc1.
What is the InChIKey of 2-methyl-N-[3-[4-(2-propan-2-ylquinolin-3-yl)sulfonylphenoxy]propyl]propan-2-amine?
The InChIKey is DNNZTVIUAOIRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3S/c1-18(2)24-23(17-19-9-6-7-10-22(19)27-24)31(28,29)21-13-11-20(12-14-21)30-16-8-15-26-25(3,4)5/h6-7,9-14,17-18,26H,8,15-16H2,1-5H3.
What are the key properties of 2-methyl-N-[3-[4-(2-propan-2-ylquinolin-3-yl)sulfonylphenoxy]propyl]propan-2-amine?
2-methyl-N-[3-[4-(2-propan-2-ylquinolin-3-yl)sulfonylphenoxy]propyl]propan-2-amine has a molecular weight of 440.61 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[4-(2-propan-2-ylquinolin-3-yl)sulfonylphenoxy]propyl]propan-2-amine is sourced from PubChem (CID 10478440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).