N-butyl-N-[3-[4-(2-tert-butylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine

C29H42N2O3S — CID 10028882

IUPACN-butyl-N-[3-[4-(2-tert-butylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine
SMILESCCCCN(CCCC)CCCOc1ccc(S(=O)(=O)c2c(C(C)(C)C)cn3ccccc23)cc1
InChIInChI=1S/C29H42N2O3S/c1-6-8-18-30(19-9-7-2)20-12-22-34-24-14-16-25(17-15-24)35(32,33)28-26(29(3,4)5)23-31-21-11-10-13-27(28)31/h10-11,13-17,21,23H,6-9,12,18-20,22H2,1-5H3
InChIKeyMLVJLNHTLWGDOJ-UHFFFAOYSA-N
MW498.73 g/mol
LogP6.74
Rot. Bonds13

About N-butyl-N-[3-[4-(2-tert-butylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine

N-butyl-N-[3-[4-(2-tert-butylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine (PubChem CID 10028882) has the molecular formula C29H42N2O3S and a molecular weight of 498.73 g/mol. Its IUPAC name is N-butyl-N-[3-[4-(2-tert-butylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine.

Molecular Properties

Compound NameN-butyl-N-[3-[4-(2-tert-butylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine
PubChem CID10028882
Molecular FormulaC29H42N2O3S
Molecular Weight498.73 g/mol
Exact Mass498.29
IUPAC NameN-butyl-N-[3-[4-(2-tert-butylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine
SMILESCCCCN(CCCC)CCCOc1ccc(S(=O)(=O)c2c(C(C)(C)C)cn3ccccc23)cc1
InChIInChI=1S/C29H42N2O3S/c1-6-8-18-30(19-9-7-2)20-12-22-34-24-14-16-25(17-15-24)35(32,33)28-26(29(3,4)5)23-31-21-11-10-13-27(28)31/h10-11,13-17,21,23H,6-9,12,18-20,22H2,1-5H3
InChIKeyMLVJLNHTLWGDOJ-UHFFFAOYSA-N
XLogP6.74
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.73
LogP ≤ 56.74
H-Bond Donors ≤ 50
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-butyl-N-[3-[4-(2-tert-butylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine?
The IUPAC name of N-butyl-N-[3-[4-(2-tert-butylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine (CID 10028882) is N-butyl-N-[3-[4-(2-tert-butylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine.
What is the SMILES notation for N-butyl-N-[3-[4-(2-tert-butylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine?
The canonical SMILES for N-butyl-N-[3-[4-(2-tert-butylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine is CCCCN(CCCC)CCCOc1ccc(S(=O)(=O)c2c(C(C)(C)C)cn3ccccc23)cc1.
What is the InChIKey of N-butyl-N-[3-[4-(2-tert-butylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine?
The InChIKey is MLVJLNHTLWGDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O3S/c1-6-8-18-30(19-9-7-2)20-12-22-34-24-14-16-25(17-15-24)35(32,33)28-26(29(3,4)5)23-31-21-11-10-13-27(28)31/h10-11,13-17,21,23H,6-9,12,18-20,22H2,1-5H3.
What are the key properties of N-butyl-N-[3-[4-(2-tert-butylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine?
N-butyl-N-[3-[4-(2-tert-butylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine has a molecular weight of 498.73 g/mol, XLogP of 6.74, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[3-[4-(2-tert-butylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine is sourced from PubChem (CID 10028882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).