3,4-dimethoxy-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]aniline

C28H32N2O5S — CID 15163121

IUPAC3,4-dimethoxy-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]aniline
SMILESCOc1ccc(NCCCOc2ccc(S(=O)(=O)c3c(C(C)C)cn4ccccc34)cc2)cc1OC
InChIInChI=1S/C28H32N2O5S/c1-20(2)24-19-30-16-6-5-8-25(30)28(24)36(31,32)23-12-10-22(11-13-23)35-17-7-15-29-21-9-14-26(33-3)27(18-21)34-4/h5-6,8-14,16,18-20,29H,7,15,17H2,1-4H3
InChIKeyUCGOZEGIWOFBLF-UHFFFAOYSA-N
MW508.64 g/mol
LogP5.79
Rot. Bonds11

About 3,4-dimethoxy-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]aniline

3,4-dimethoxy-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]aniline (PubChem CID 15163121) has the molecular formula C28H32N2O5S and a molecular weight of 508.64 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]aniline.

Molecular Properties

Compound Name3,4-dimethoxy-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]aniline
PubChem CID15163121
Molecular FormulaC28H32N2O5S
Molecular Weight508.64 g/mol
Exact Mass508.20
IUPAC Name3,4-dimethoxy-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]aniline
SMILESCOc1ccc(NCCCOc2ccc(S(=O)(=O)c3c(C(C)C)cn4ccccc34)cc2)cc1OC
InChIInChI=1S/C28H32N2O5S/c1-20(2)24-19-30-16-6-5-8-25(30)28(24)36(31,32)23-12-10-22(11-13-23)35-17-7-15-29-21-9-14-26(33-3)27(18-21)34-4/h5-6,8-14,16,18-20,29H,7,15,17H2,1-4H3
InChIKeyUCGOZEGIWOFBLF-UHFFFAOYSA-N
XLogP5.79
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.64
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]aniline?
The IUPAC name of 3,4-dimethoxy-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]aniline (CID 15163121) is 3,4-dimethoxy-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]aniline.
What is the SMILES notation for 3,4-dimethoxy-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]aniline?
The canonical SMILES for 3,4-dimethoxy-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]aniline is COc1ccc(NCCCOc2ccc(S(=O)(=O)c3c(C(C)C)cn4ccccc34)cc2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]aniline?
The InChIKey is UCGOZEGIWOFBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O5S/c1-20(2)24-19-30-16-6-5-8-25(30)28(24)36(31,32)23-12-10-22(11-13-23)35-17-7-15-29-21-9-14-26(33-3)27(18-21)34-4/h5-6,8-14,16,18-20,29H,7,15,17H2,1-4H3.
What are the key properties of 3,4-dimethoxy-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]aniline?
3,4-dimethoxy-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]aniline has a molecular weight of 508.64 g/mol, XLogP of 5.79, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]aniline is sourced from PubChem (CID 15163121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).