N-(2-phenylethyl)-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine;hydrochloride

C28H33ClN2O3S — CID 19800249

IUPACN-(2-phenylethyl)-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine;hydrochloride
SMILESCC(C)c1cn2ccccc2c1S(=O)(=O)c1ccc(OCCCNCCc2ccccc2)cc1.Cl
InChIInChI=1S/C28H32N2O3S.ClH/c1-22(2)26-21-30-19-7-6-11-27(30)28(26)34(31,32)25-14-12-24(13-15-25)33-20-8-17-29-18-16-23-9-4-3-5-10-23;/h3-7,9-15,19,21-22,29H,8,16-18,20H2,1-2H3;1H
InChIKeyAYJGOSFWXXNTPD-UHFFFAOYSA-N
MW513.10 g/mol
LogP5.92
Rot. Bonds11

About N-(2-phenylethyl)-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine;hydrochloride

N-(2-phenylethyl)-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine;hydrochloride (PubChem CID 19800249) has the molecular formula C28H33ClN2O3S and a molecular weight of 513.10 g/mol. Its IUPAC name is N-(2-phenylethyl)-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-(2-phenylethyl)-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine;hydrochloride
PubChem CID19800249
Molecular FormulaC28H33ClN2O3S
Molecular Weight513.10 g/mol
Exact Mass512.19
IUPAC NameN-(2-phenylethyl)-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine;hydrochloride
SMILESCC(C)c1cn2ccccc2c1S(=O)(=O)c1ccc(OCCCNCCc2ccccc2)cc1.Cl
InChIInChI=1S/C28H32N2O3S.ClH/c1-22(2)26-21-30-19-7-6-11-27(30)28(26)34(31,32)25-14-12-24(13-15-25)33-20-8-17-29-18-16-23-9-4-3-5-10-23;/h3-7,9-15,19,21-22,29H,8,16-18,20H2,1-2H3;1H
InChIKeyAYJGOSFWXXNTPD-UHFFFAOYSA-N
XLogP5.92
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.10
LogP ≤ 55.92
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 N-(2-phenylethyl)-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine;hydrochloride?
The IUPAC name of N-(2-phenylethyl)-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine;hydrochloride (CID 19800249) is N-(2-phenylethyl)-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine;hydrochloride.
What is the SMILES notation for N-(2-phenylethyl)-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine;hydrochloride?
The canonical SMILES for N-(2-phenylethyl)-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine;hydrochloride is CC(C)c1cn2ccccc2c1S(=O)(=O)c1ccc(OCCCNCCc2ccccc2)cc1.Cl.
What is the InChIKey of N-(2-phenylethyl)-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine;hydrochloride?
The InChIKey is AYJGOSFWXXNTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3S.ClH/c1-22(2)26-21-30-19-7-6-11-27(30)28(26)34(31,32)25-14-12-24(13-15-25)33-20-8-17-29-18-16-23-9-4-3-5-10-23;/h3-7,9-15,19,21-22,29H,8,16-18,20H2,1-2H3;1H.
What are the key properties of N-(2-phenylethyl)-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine;hydrochloride?
N-(2-phenylethyl)-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine;hydrochloride has a molecular weight of 513.10 g/mol, XLogP of 5.92, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine;hydrochloride is sourced from PubChem (CID 19800249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).