N-benzyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine;hydrochloride

C27H31ClN2O3S — CID 19800285

IUPACN-benzyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine;hydrochloride
SMILESCC(C)c1cn2ccccc2c1S(=O)(=O)c1ccc(OCCCNCc2ccccc2)cc1.Cl
InChIInChI=1S/C27H30N2O3S.ClH/c1-21(2)25-20-29-17-7-6-11-26(29)27(25)33(30,31)24-14-12-23(13-15-24)32-18-8-16-28-19-22-9-4-3-5-10-22;/h3-7,9-15,17,20-21,28H,8,16,18-19H2,1-2H3;1H
InChIKeyVZACLYUKKCQZHZ-UHFFFAOYSA-N
MW499.08 g/mol
LogP5.88
Rot. Bonds10

About N-benzyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine;hydrochloride

N-benzyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine;hydrochloride (PubChem CID 19800285) has the molecular formula C27H31ClN2O3S and a molecular weight of 499.08 g/mol. Its IUPAC name is N-benzyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-benzyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine;hydrochloride
PubChem CID19800285
Molecular FormulaC27H31ClN2O3S
Molecular Weight499.08 g/mol
Exact Mass498.17
IUPAC NameN-benzyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine;hydrochloride
SMILESCC(C)c1cn2ccccc2c1S(=O)(=O)c1ccc(OCCCNCc2ccccc2)cc1.Cl
InChIInChI=1S/C27H30N2O3S.ClH/c1-21(2)25-20-29-17-7-6-11-26(29)27(25)33(30,31)24-14-12-23(13-15-24)32-18-8-16-28-19-22-9-4-3-5-10-22;/h3-7,9-15,17,20-21,28H,8,16,18-19H2,1-2H3;1H
InChIKeyVZACLYUKKCQZHZ-UHFFFAOYSA-N
XLogP5.88
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.08
LogP ≤ 55.88
H-Bond Donors ≤ 51
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-benzyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine;hydrochloride?
The IUPAC name of N-benzyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine;hydrochloride (CID 19800285) is N-benzyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine;hydrochloride.
What is the SMILES notation for N-benzyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine;hydrochloride?
The canonical SMILES for N-benzyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine;hydrochloride is CC(C)c1cn2ccccc2c1S(=O)(=O)c1ccc(OCCCNCc2ccccc2)cc1.Cl.
What is the InChIKey of N-benzyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine;hydrochloride?
The InChIKey is VZACLYUKKCQZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3S.ClH/c1-21(2)25-20-29-17-7-6-11-26(29)27(25)33(30,31)24-14-12-23(13-15-24)32-18-8-16-28-19-22-9-4-3-5-10-22;/h3-7,9-15,17,20-21,28H,8,16,18-19H2,1-2H3;1H.
What are the key properties of N-benzyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine;hydrochloride?
N-benzyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine;hydrochloride has a molecular weight of 499.08 g/mol, XLogP of 5.88, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine;hydrochloride is sourced from PubChem (CID 19800285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).