3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]-N-(1-pyridin-2-ylethyl)propan-1-amine

C27H31N3O3S — CID 19800279

IUPAC3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]-N-(1-pyridin-2-ylethyl)propan-1-amine
SMILESCC(C)c1cn2ccccc2c1S(=O)(=O)c1ccc(OCCCNC(C)c2ccccn2)cc1
InChIInChI=1S/C27H31N3O3S/c1-20(2)24-19-30-17-7-5-10-26(30)27(24)34(31,32)23-13-11-22(12-14-23)33-18-8-16-28-21(3)25-9-4-6-15-29-25/h4-7,9-15,17,19-21,28H,8,16,18H2,1-3H3
InChIKeyVQXUOBQRFSWPGW-UHFFFAOYSA-N
MW477.63 g/mol
LogP5.41
Rot. Bonds10

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

3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]-N-(1-pyridin-2-ylethyl)propan-1-amine (PubChem CID 19800279) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is 3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]-N-(1-pyridin-2-ylethyl)propan-1-amine.

Molecular Properties

Compound Name3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]-N-(1-pyridin-2-ylethyl)propan-1-amine
PubChem CID19800279
Molecular FormulaC27H31N3O3S
Molecular Weight477.63 g/mol
Exact Mass477.21
IUPAC Name3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]-N-(1-pyridin-2-ylethyl)propan-1-amine
SMILESCC(C)c1cn2ccccc2c1S(=O)(=O)c1ccc(OCCCNC(C)c2ccccn2)cc1
InChIInChI=1S/C27H31N3O3S/c1-20(2)24-19-30-17-7-5-10-26(30)27(24)34(31,32)23-13-11-22(12-14-23)33-18-8-16-28-21(3)25-9-4-6-15-29-25/h4-7,9-15,17,19-21,28H,8,16,18H2,1-3H3
InChIKeyVQXUOBQRFSWPGW-UHFFFAOYSA-N
XLogP5.41
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.63
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]-N-(1-pyridin-2-ylethyl)propan-1-amine?
The IUPAC name of 3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]-N-(1-pyridin-2-ylethyl)propan-1-amine (CID 19800279) is 3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]-N-(1-pyridin-2-ylethyl)propan-1-amine.
What is the SMILES notation for 3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]-N-(1-pyridin-2-ylethyl)propan-1-amine?
The canonical SMILES for 3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]-N-(1-pyridin-2-ylethyl)propan-1-amine is CC(C)c1cn2ccccc2c1S(=O)(=O)c1ccc(OCCCNC(C)c2ccccn2)cc1.
What is the InChIKey of 3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]-N-(1-pyridin-2-ylethyl)propan-1-amine?
The InChIKey is VQXUOBQRFSWPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3S/c1-20(2)24-19-30-17-7-5-10-26(30)27(24)34(31,32)23-13-11-22(12-14-23)33-18-8-16-28-21(3)25-9-4-6-15-29-25/h4-7,9-15,17,19-21,28H,8,16,18H2,1-3H3.
What are the key properties of 3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]-N-(1-pyridin-2-ylethyl)propan-1-amine?
3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]-N-(1-pyridin-2-ylethyl)propan-1-amine has a molecular weight of 477.63 g/mol, XLogP of 5.41, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]-N-(1-pyridin-2-ylethyl)propan-1-amine is sourced from PubChem (CID 19800279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).