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

C27H31ClN2O3S — CID 19800246

IUPAC2-methyl-N-[3-[4-(2-phenylindolizin-1-yl)sulfonylphenoxy]propyl]propan-2-amine;hydrochloride
SMILESCC(C)(C)NCCCOc1ccc(S(=O)(=O)c2c(-c3ccccc3)cn3ccccc23)cc1.Cl
InChIInChI=1S/C27H30N2O3S.ClH/c1-27(2,3)28-17-9-19-32-22-13-15-23(16-14-22)33(30,31)26-24(21-10-5-4-6-11-21)20-29-18-8-7-12-25(26)29;/h4-8,10-16,18,20,28H,9,17,19H2,1-3H3;1H
InChIKeyIARBDKXEKHCPJK-UHFFFAOYSA-N
MW499.08 g/mol
LogP6.02
Rot. Bonds8

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

2-methyl-N-[3-[4-(2-phenylindolizin-1-yl)sulfonylphenoxy]propyl]propan-2-amine;hydrochloride (PubChem CID 19800246) has the molecular formula C27H31ClN2O3S and a molecular weight of 499.08 g/mol. Its IUPAC name is 2-methyl-N-[3-[4-(2-phenylindolizin-1-yl)sulfonylphenoxy]propyl]propan-2-amine;hydrochloride.

Molecular Properties

Compound Name2-methyl-N-[3-[4-(2-phenylindolizin-1-yl)sulfonylphenoxy]propyl]propan-2-amine;hydrochloride
PubChem CID19800246
Molecular FormulaC27H31ClN2O3S
Molecular Weight499.08 g/mol
Exact Mass498.17
IUPAC Name2-methyl-N-[3-[4-(2-phenylindolizin-1-yl)sulfonylphenoxy]propyl]propan-2-amine;hydrochloride
SMILESCC(C)(C)NCCCOc1ccc(S(=O)(=O)c2c(-c3ccccc3)cn3ccccc23)cc1.Cl
InChIInChI=1S/C27H30N2O3S.ClH/c1-27(2,3)28-17-9-19-32-22-13-15-23(16-14-22)33(30,31)26-24(21-10-5-4-6-11-21)20-29-18-8-7-12-25(26)29;/h4-8,10-16,18,20,28H,9,17,19H2,1-3H3;1H
InChIKeyIARBDKXEKHCPJK-UHFFFAOYSA-N
XLogP6.02
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.08
LogP ≤ 56.02
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-phenylindolizin-1-yl)sulfonylphenoxy]propyl]propan-2-amine;hydrochloride?
The IUPAC name of 2-methyl-N-[3-[4-(2-phenylindolizin-1-yl)sulfonylphenoxy]propyl]propan-2-amine;hydrochloride (CID 19800246) is 2-methyl-N-[3-[4-(2-phenylindolizin-1-yl)sulfonylphenoxy]propyl]propan-2-amine;hydrochloride.
What is the SMILES notation for 2-methyl-N-[3-[4-(2-phenylindolizin-1-yl)sulfonylphenoxy]propyl]propan-2-amine;hydrochloride?
The canonical SMILES for 2-methyl-N-[3-[4-(2-phenylindolizin-1-yl)sulfonylphenoxy]propyl]propan-2-amine;hydrochloride is CC(C)(C)NCCCOc1ccc(S(=O)(=O)c2c(-c3ccccc3)cn3ccccc23)cc1.Cl.
What is the InChIKey of 2-methyl-N-[3-[4-(2-phenylindolizin-1-yl)sulfonylphenoxy]propyl]propan-2-amine;hydrochloride?
The InChIKey is IARBDKXEKHCPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3S.ClH/c1-27(2,3)28-17-9-19-32-22-13-15-23(16-14-22)33(30,31)26-24(21-10-5-4-6-11-21)20-29-18-8-7-12-25(26)29;/h4-8,10-16,18,20,28H,9,17,19H2,1-3H3;1H.
What are the key properties of 2-methyl-N-[3-[4-(2-phenylindolizin-1-yl)sulfonylphenoxy]propyl]propan-2-amine;hydrochloride?
2-methyl-N-[3-[4-(2-phenylindolizin-1-yl)sulfonylphenoxy]propyl]propan-2-amine;hydrochloride has a molecular weight of 499.08 g/mol, XLogP of 6.02, 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-phenylindolizin-1-yl)sulfonylphenoxy]propyl]propan-2-amine;hydrochloride is sourced from PubChem (CID 19800246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).