2-methyl-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]propan-2-amine

C24H32N2O3S — CID 15163117

IUPAC2-methyl-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]propan-2-amine
SMILESCC(C)c1cn2ccccc2c1S(=O)(=O)c1ccc(OCCCNC(C)(C)C)cc1
InChIInChI=1S/C24H32N2O3S/c1-18(2)21-17-26-15-7-6-9-22(26)23(21)30(27,28)20-12-10-19(11-13-20)29-16-8-14-25-24(3,4)5/h6-7,9-13,15,17-18,25H,8,14,16H2,1-5H3
InChIKeyVOPRGIIBFWKUFM-UHFFFAOYSA-N
MW428.60 g/mol
LogP5.05
Rot. Bonds8

About 2-methyl-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]propan-2-amine

2-methyl-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]propan-2-amine (PubChem CID 15163117) has the molecular formula C24H32N2O3S and a molecular weight of 428.60 g/mol. Its IUPAC name is 2-methyl-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]propan-2-amine.

Molecular Properties

Compound Name2-methyl-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]propan-2-amine
PubChem CID15163117
Molecular FormulaC24H32N2O3S
Molecular Weight428.60 g/mol
Exact Mass428.21
IUPAC Name2-methyl-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]propan-2-amine
SMILESCC(C)c1cn2ccccc2c1S(=O)(=O)c1ccc(OCCCNC(C)(C)C)cc1
InChIInChI=1S/C24H32N2O3S/c1-18(2)21-17-26-15-7-6-9-22(26)23(21)30(27,28)20-12-10-19(11-13-20)29-16-8-14-25-24(3,4)5/h6-7,9-13,15,17-18,25H,8,14,16H2,1-5H3
InChIKeyVOPRGIIBFWKUFM-UHFFFAOYSA-N
XLogP5.05
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.60
LogP ≤ 55.05
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-ylindolizin-1-yl)sulfonylphenoxy]propyl]propan-2-amine?
The IUPAC name of 2-methyl-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]propan-2-amine (CID 15163117) is 2-methyl-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]propan-2-amine.
What is the SMILES notation for 2-methyl-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]propan-2-amine?
The canonical SMILES for 2-methyl-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]propan-2-amine is CC(C)c1cn2ccccc2c1S(=O)(=O)c1ccc(OCCCNC(C)(C)C)cc1.
What is the InChIKey of 2-methyl-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]propan-2-amine?
The InChIKey is VOPRGIIBFWKUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3S/c1-18(2)21-17-26-15-7-6-9-22(26)23(21)30(27,28)20-12-10-19(11-13-20)29-16-8-14-25-24(3,4)5/h6-7,9-13,15,17-18,25H,8,14,16H2,1-5H3.
What are the key properties of 2-methyl-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]propan-2-amine?
2-methyl-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]propan-2-amine has a molecular weight of 428.60 g/mol, XLogP of 5.05, 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-ylindolizin-1-yl)sulfonylphenoxy]propyl]propan-2-amine is sourced from PubChem (CID 15163117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).