1-[4-[3-(4-benzhydrylpiperazin-1-yl)propoxy]phenyl]sulfonyl-2-propan-2-ylindolizine

C37H41N3O3S — CID 19800273

IUPAC1-[4-[3-(4-benzhydrylpiperazin-1-yl)propoxy]phenyl]sulfonyl-2-propan-2-ylindolizine
SMILESCC(C)c1cn2ccccc2c1S(=O)(=O)c1ccc(OCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C37H41N3O3S/c1-29(2)34-28-40-22-10-9-16-35(40)37(34)44(41,42)33-19-17-32(18-20-33)43-27-11-21-38-23-25-39(26-24-38)36(30-12-5-3-6-13-30)31-14-7-4-8-15-31/h3-10,12-20,22,28-29,36H,11,21,23-27H2,1-2H3
InChIKeyFTGDSIXTSCZOOY-UHFFFAOYSA-N
MW607.82 g/mol
LogP7.07
Rot. Bonds11

About 1-[4-[3-(4-benzhydrylpiperazin-1-yl)propoxy]phenyl]sulfonyl-2-propan-2-ylindolizine

1-[4-[3-(4-benzhydrylpiperazin-1-yl)propoxy]phenyl]sulfonyl-2-propan-2-ylindolizine (PubChem CID 19800273) has the molecular formula C37H41N3O3S and a molecular weight of 607.82 g/mol. Its IUPAC name is 1-[4-[3-(4-benzhydrylpiperazin-1-yl)propoxy]phenyl]sulfonyl-2-propan-2-ylindolizine.

Molecular Properties

Compound Name1-[4-[3-(4-benzhydrylpiperazin-1-yl)propoxy]phenyl]sulfonyl-2-propan-2-ylindolizine
PubChem CID19800273
Molecular FormulaC37H41N3O3S
Molecular Weight607.82 g/mol
Exact Mass607.29
IUPAC Name1-[4-[3-(4-benzhydrylpiperazin-1-yl)propoxy]phenyl]sulfonyl-2-propan-2-ylindolizine
SMILESCC(C)c1cn2ccccc2c1S(=O)(=O)c1ccc(OCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C37H41N3O3S/c1-29(2)34-28-40-22-10-9-16-35(40)37(34)44(41,42)33-19-17-32(18-20-33)43-27-11-21-38-23-25-39(26-24-38)36(30-12-5-3-6-13-30)31-14-7-4-8-15-31/h3-10,12-20,22,28-29,36H,11,21,23-27H2,1-2H3
InChIKeyFTGDSIXTSCZOOY-UHFFFAOYSA-N
XLogP7.07
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.82
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-[4-[3-(4-benzhydrylpiperazin-1-yl)propoxy]phenyl]sulfonyl-2-propan-2-ylindolizine?
The IUPAC name of 1-[4-[3-(4-benzhydrylpiperazin-1-yl)propoxy]phenyl]sulfonyl-2-propan-2-ylindolizine (CID 19800273) is 1-[4-[3-(4-benzhydrylpiperazin-1-yl)propoxy]phenyl]sulfonyl-2-propan-2-ylindolizine.
What is the SMILES notation for 1-[4-[3-(4-benzhydrylpiperazin-1-yl)propoxy]phenyl]sulfonyl-2-propan-2-ylindolizine?
The canonical SMILES for 1-[4-[3-(4-benzhydrylpiperazin-1-yl)propoxy]phenyl]sulfonyl-2-propan-2-ylindolizine is CC(C)c1cn2ccccc2c1S(=O)(=O)c1ccc(OCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 1-[4-[3-(4-benzhydrylpiperazin-1-yl)propoxy]phenyl]sulfonyl-2-propan-2-ylindolizine?
The InChIKey is FTGDSIXTSCZOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N3O3S/c1-29(2)34-28-40-22-10-9-16-35(40)37(34)44(41,42)33-19-17-32(18-20-33)43-27-11-21-38-23-25-39(26-24-38)36(30-12-5-3-6-13-30)31-14-7-4-8-15-31/h3-10,12-20,22,28-29,36H,11,21,23-27H2,1-2H3.
What are the key properties of 1-[4-[3-(4-benzhydrylpiperazin-1-yl)propoxy]phenyl]sulfonyl-2-propan-2-ylindolizine?
1-[4-[3-(4-benzhydrylpiperazin-1-yl)propoxy]phenyl]sulfonyl-2-propan-2-ylindolizine has a molecular weight of 607.82 g/mol, XLogP of 7.07, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-benzhydrylpiperazin-1-yl)propoxy]phenyl]sulfonyl-2-propan-2-ylindolizine is sourced from PubChem (CID 19800273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).