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

C27H30N2O3S — CID 11754099

IUPAC2-methyl-N-[3-[4-(2-phenylindolizin-1-yl)sulfonylphenoxy]propyl]propan-2-amine
SMILESCC(C)(C)NCCCOc1ccc(S(=O)(=O)c2c(-c3ccccc3)cn3ccccc23)cc1
InChIInChI=1S/C27H30N2O3S/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
InChIKeyINMIKROOLXTTHG-UHFFFAOYSA-N
MW462.62 g/mol
LogP5.60
Rot. Bonds8

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

2-methyl-N-[3-[4-(2-phenylindolizin-1-yl)sulfonylphenoxy]propyl]propan-2-amine (PubChem CID 11754099) has the molecular formula C27H30N2O3S and a molecular weight of 462.62 g/mol. Its IUPAC name is 2-methyl-N-[3-[4-(2-phenylindolizin-1-yl)sulfonylphenoxy]propyl]propan-2-amine.

Molecular Properties

Compound Name2-methyl-N-[3-[4-(2-phenylindolizin-1-yl)sulfonylphenoxy]propyl]propan-2-amine
PubChem CID11754099
Molecular FormulaC27H30N2O3S
Molecular Weight462.62 g/mol
Exact Mass462.20
IUPAC Name2-methyl-N-[3-[4-(2-phenylindolizin-1-yl)sulfonylphenoxy]propyl]propan-2-amine
SMILESCC(C)(C)NCCCOc1ccc(S(=O)(=O)c2c(-c3ccccc3)cn3ccccc23)cc1
InChIInChI=1S/C27H30N2O3S/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
InChIKeyINMIKROOLXTTHG-UHFFFAOYSA-N
XLogP5.60
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.62
LogP ≤ 55.60
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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Related Compounds

Fantofarone
CID 119349
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-3-yl)sulfonylphenoxy]propan-1-amine
CID 10007739
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine
CID 10030117
N-pentyl-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]pentan-1-amine
CID 13938132
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine
CID 15163122
N-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine
CID 15163126
N-[2-(3,5-dimethoxyphenyl)ethyl]-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine
CID 15163127
N-methyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]-N-[2-(3,4,5-trimethoxyphenyl)ethyl]propan-1-amine
CID 15163128
Substituted phenylsulfonyltryptamine, 11i
CID 23655464
N-butyl-N-[3-[4-(2-propan-2-ylindolizin-3-yl)sulfonylphenoxy]propyl]butan-1-amine
CID 9982805
3-[4-(2-cyclopropylindolizin-1-yl)sulfonylphenoxy]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine
CID 15163129
4-methoxy-N-[2-(5-methyl-1H-indol-3-yl)ethyl]benzenesulfonamide
CID 3161287

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[4-(2-phenylindolizin-1-yl)sulfonylphenoxy]propyl]propan-2-amine?
The IUPAC name of 2-methyl-N-[3-[4-(2-phenylindolizin-1-yl)sulfonylphenoxy]propyl]propan-2-amine (CID 11754099) is 2-methyl-N-[3-[4-(2-phenylindolizin-1-yl)sulfonylphenoxy]propyl]propan-2-amine.
What is the SMILES notation for 2-methyl-N-[3-[4-(2-phenylindolizin-1-yl)sulfonylphenoxy]propyl]propan-2-amine?
The canonical SMILES for 2-methyl-N-[3-[4-(2-phenylindolizin-1-yl)sulfonylphenoxy]propyl]propan-2-amine is CC(C)(C)NCCCOc1ccc(S(=O)(=O)c2c(-c3ccccc3)cn3ccccc23)cc1.
What is the InChIKey of 2-methyl-N-[3-[4-(2-phenylindolizin-1-yl)sulfonylphenoxy]propyl]propan-2-amine?
The InChIKey is INMIKROOLXTTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3S/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.
What are the key properties of 2-methyl-N-[3-[4-(2-phenylindolizin-1-yl)sulfonylphenoxy]propyl]propan-2-amine?
2-methyl-N-[3-[4-(2-phenylindolizin-1-yl)sulfonylphenoxy]propyl]propan-2-amine has a molecular weight of 462.62 g/mol, XLogP of 5.60, 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 is sourced from PubChem (CID 11754099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).