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

C31H44N2O3S — CID 11756579

IUPACN-butyl-N-[3-[4-(2-cyclohexylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine
SMILESCCCCN(CCCC)CCCOc1ccc(S(=O)(=O)c2c(C3CCCCC3)cn3ccccc23)cc1
InChIInChI=1S/C31H44N2O3S/c1-3-5-20-32(21-6-4-2)22-12-24-36-27-16-18-28(19-17-27)37(34,35)31-29(26-13-8-7-9-14-26)25-33-23-11-10-15-30(31)33/h10-11,15-19,23,25-26H,3-9,12-14,20-22,24H2,1-2H3
InChIKeyDNVSHEVUODCBND-UHFFFAOYSA-N
MW524.77 g/mol
LogP7.49
Rot. Bonds14

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

N-butyl-N-[3-[4-(2-cyclohexylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine (PubChem CID 11756579) has the molecular formula C31H44N2O3S and a molecular weight of 524.77 g/mol. Its IUPAC name is N-butyl-N-[3-[4-(2-cyclohexylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine.

Molecular Properties

Compound NameN-butyl-N-[3-[4-(2-cyclohexylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine
PubChem CID11756579
Molecular FormulaC31H44N2O3S
Molecular Weight524.77 g/mol
Exact Mass524.31
IUPAC NameN-butyl-N-[3-[4-(2-cyclohexylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine
SMILESCCCCN(CCCC)CCCOc1ccc(S(=O)(=O)c2c(C3CCCCC3)cn3ccccc23)cc1
InChIInChI=1S/C31H44N2O3S/c1-3-5-20-32(21-6-4-2)22-12-24-36-27-16-18-28(19-17-27)37(34,35)31-29(26-13-8-7-9-14-26)25-33-23-11-10-15-30(31)33/h10-11,15-19,23,25-26H,3-9,12-14,20-22,24H2,1-2H3
InChIKeyDNVSHEVUODCBND-UHFFFAOYSA-N
XLogP7.49
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.77
LogP ≤ 57.49
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-cyclohexylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine?
The IUPAC name of N-butyl-N-[3-[4-(2-cyclohexylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine (CID 11756579) is N-butyl-N-[3-[4-(2-cyclohexylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine.
What is the SMILES notation for N-butyl-N-[3-[4-(2-cyclohexylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine?
The canonical SMILES for N-butyl-N-[3-[4-(2-cyclohexylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine is CCCCN(CCCC)CCCOc1ccc(S(=O)(=O)c2c(C3CCCCC3)cn3ccccc23)cc1.
What is the InChIKey of N-butyl-N-[3-[4-(2-cyclohexylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine?
The InChIKey is DNVSHEVUODCBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N2O3S/c1-3-5-20-32(21-6-4-2)22-12-24-36-27-16-18-28(19-17-27)37(34,35)31-29(26-13-8-7-9-14-26)25-33-23-11-10-15-30(31)33/h10-11,15-19,23,25-26H,3-9,12-14,20-22,24H2,1-2H3.
What are the key properties of N-butyl-N-[3-[4-(2-cyclohexylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine?
N-butyl-N-[3-[4-(2-cyclohexylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine has a molecular weight of 524.77 g/mol, XLogP of 7.49, 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-cyclohexylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine is sourced from PubChem (CID 11756579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).