N-[1-[4-(2-ethylindolizin-1-yl)sulfonylphenoxy]propyl]-2-methylpropan-2-amine

C23H30N2O3S — CID 57298865

IUPACN-[1-[4-(2-ethylindolizin-1-yl)sulfonylphenoxy]propyl]-2-methylpropan-2-amine
SMILESCCc1cn2ccccc2c1S(=O)(=O)c1ccc(OC(CC)NC(C)(C)C)cc1
InChIInChI=1S/C23H30N2O3S/c1-6-17-16-25-15-9-8-10-20(25)22(17)29(26,27)19-13-11-18(12-14-19)28-21(7-2)24-23(3,4)5/h8-16,21,24H,6-7H2,1-5H3
InChIKeyTYKPEUPDAABHQL-UHFFFAOYSA-N
MW414.57 g/mol
LogP4.84
Rot. Bonds7

About N-[1-[4-(2-ethylindolizin-1-yl)sulfonylphenoxy]propyl]-2-methylpropan-2-amine

N-[1-[4-(2-ethylindolizin-1-yl)sulfonylphenoxy]propyl]-2-methylpropan-2-amine (PubChem CID 57298865) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is N-[1-[4-(2-ethylindolizin-1-yl)sulfonylphenoxy]propyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[1-[4-(2-ethylindolizin-1-yl)sulfonylphenoxy]propyl]-2-methylpropan-2-amine
PubChem CID57298865
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC NameN-[1-[4-(2-ethylindolizin-1-yl)sulfonylphenoxy]propyl]-2-methylpropan-2-amine
SMILESCCc1cn2ccccc2c1S(=O)(=O)c1ccc(OC(CC)NC(C)(C)C)cc1
InChIInChI=1S/C23H30N2O3S/c1-6-17-16-25-15-9-8-10-20(25)22(17)29(26,27)19-13-11-18(12-14-19)28-21(7-2)24-23(3,4)5/h8-16,21,24H,6-7H2,1-5H3
InChIKeyTYKPEUPDAABHQL-UHFFFAOYSA-N
XLogP4.84
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-butyl-N-[3-[4-(2-ethylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine;hydrochloride
CID 19800255
3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine
CID 142696829
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(2-ethylindolizin-1-yl)sulfonylphenoxy]propan-1-amine;oxalic acid
CID 19800280
1-[4-(4-bromobutoxy)phenyl]sulfonyl-2-propan-2-ylindolizine;cyclohexane
CID 160924668
3,4,5-trimethoxy-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]aniline
CID 24896271
2-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonylindolizine
CID 20911986
2-methyl-N-[3-[4-(1-methyl-2-propan-2-ylindol-3-yl)sulfonylphenoxy]propyl]propan-2-amine
CID 10049017
(1-cyanoindolizin-2-yl)methyl 4-(butan-2-ylsulfamoyl)benzoate
CID 42936749
1-(difluoromethoxy)-4-ethylsulfonylbenzene
CID 71207645
2-[[4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]indolizine-1-carbonitrile
CID 16624154
1-(benzenesulfonyl)-4-[(4-tert-butylphenoxy)methyl]benzene
CID 2948852
4-[(2S)-butan-2-yl]oxybenzenesulfonyl chloride
CID 98235111

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2-ethylindolizin-1-yl)sulfonylphenoxy]propyl]-2-methylpropan-2-amine?
The IUPAC name of N-[1-[4-(2-ethylindolizin-1-yl)sulfonylphenoxy]propyl]-2-methylpropan-2-amine (CID 57298865) is N-[1-[4-(2-ethylindolizin-1-yl)sulfonylphenoxy]propyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[1-[4-(2-ethylindolizin-1-yl)sulfonylphenoxy]propyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[1-[4-(2-ethylindolizin-1-yl)sulfonylphenoxy]propyl]-2-methylpropan-2-amine is CCc1cn2ccccc2c1S(=O)(=O)c1ccc(OC(CC)NC(C)(C)C)cc1.
What is the InChIKey of N-[1-[4-(2-ethylindolizin-1-yl)sulfonylphenoxy]propyl]-2-methylpropan-2-amine?
The InChIKey is TYKPEUPDAABHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-6-17-16-25-15-9-8-10-20(25)22(17)29(26,27)19-13-11-18(12-14-19)28-21(7-2)24-23(3,4)5/h8-16,21,24H,6-7H2,1-5H3.
What are the key properties of N-[1-[4-(2-ethylindolizin-1-yl)sulfonylphenoxy]propyl]-2-methylpropan-2-amine?
N-[1-[4-(2-ethylindolizin-1-yl)sulfonylphenoxy]propyl]-2-methylpropan-2-amine has a molecular weight of 414.57 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2-ethylindolizin-1-yl)sulfonylphenoxy]propyl]-2-methylpropan-2-amine is sourced from PubChem (CID 57298865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).