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

C28H40N2O3S — CID 10458050

IUPACN-butyl-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine
SMILESCCCCN(CCCC)CCCOc1ccc(S(=O)(=O)c2c(C(C)C)cn3ccccc23)cc1
InChIInChI=1S/C28H40N2O3S/c1-5-7-17-29(18-8-6-2)19-11-21-33-24-13-15-25(16-14-24)34(31,32)28-26(23(3)4)22-30-20-10-9-12-27(28)30/h9-10,12-16,20,22-23H,5-8,11,17-19,21H2,1-4H3
InChIKeyOJPHYJUOPGCSOT-UHFFFAOYSA-N
MW484.71 g/mol
LogP6.57
Rot. Bonds14

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

N-butyl-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine (PubChem CID 10458050) has the molecular formula C28H40N2O3S and a molecular weight of 484.71 g/mol. Its IUPAC name is N-butyl-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine.

Molecular Properties

Compound NameN-butyl-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine
PubChem CID10458050
Molecular FormulaC28H40N2O3S
Molecular Weight484.71 g/mol
Exact Mass484.28
IUPAC NameN-butyl-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine
SMILESCCCCN(CCCC)CCCOc1ccc(S(=O)(=O)c2c(C(C)C)cn3ccccc23)cc1
InChIInChI=1S/C28H40N2O3S/c1-5-7-17-29(18-8-6-2)19-11-21-33-24-13-15-25(16-14-24)34(31,32)28-26(23(3)4)22-30-20-10-9-12-27(28)30/h9-10,12-16,20,22-23H,5-8,11,17-19,21H2,1-4H3
InChIKeyOJPHYJUOPGCSOT-UHFFFAOYSA-N
XLogP6.57
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.71
LogP ≤ 56.57
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-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine?
The IUPAC name of N-butyl-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine (CID 10458050) is N-butyl-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine.
What is the SMILES notation for N-butyl-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine?
The canonical SMILES for N-butyl-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine is CCCCN(CCCC)CCCOc1ccc(S(=O)(=O)c2c(C(C)C)cn3ccccc23)cc1.
What is the InChIKey of N-butyl-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine?
The InChIKey is OJPHYJUOPGCSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O3S/c1-5-7-17-29(18-8-6-2)19-11-21-33-24-13-15-25(16-14-24)34(31,32)28-26(23(3)4)22-30-20-10-9-12-27(28)30/h9-10,12-16,20,22-23H,5-8,11,17-19,21H2,1-4H3.
What are the key properties of N-butyl-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine?
N-butyl-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine has a molecular weight of 484.71 g/mol, XLogP of 6.57, 14 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-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine is sourced from PubChem (CID 10458050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).