N-butyl-N-[3-[4-[6-[(2-propan-2-ylphenyl)methoxy]indolizin-1-yl]sulfonylphenoxy]propyl]butan-1-amine;hydrochloride

C35H47ClN2O4S — CID 67807729

About N-butyl-N-[3-[4-[6-[(2-propan-2-ylphenyl)methoxy]indolizin-1-yl]sulfonylphenoxy]propyl]butan-1-amine;hydrochloride

N-butyl-N-[3-[4-[6-[(2-propan-2-ylphenyl)methoxy]indolizin-1-yl]sulfonylphenoxy]propyl]butan-1-amine;hydrochloride (PubChem CID 67807729) has the molecular formula C35H47ClN2O4S and a molecular weight of 627.29 g/mol. Its IUPAC name is N-butyl-N-[3-[4-[6-[(2-propan-2-ylphenyl)methoxy]indolizin-1-yl]sulfonylphenoxy]propyl]butan-1-amine;hydrochloride.

Molecular Properties

• Compound Name: N-butyl-N-[3-[4-[6-[(2-propan-2-ylphenyl)methoxy]indolizin-1-yl]sulfonylphenoxy]propyl]butan-1-amine;hydrochloride
• PubChem CID: 67807729
• Molecular Formula: C35H47ClN2O4S
• Molecular Weight: 627.29 g/mol
• Exact Mass: 626.29
• IUPAC Name: N-butyl-N-[3-[4-[6-[(2-propan-2-ylphenyl)methoxy]indolizin-1-yl]sulfonylphenoxy]propyl]butan-1-amine;hydrochloride
• SMILES: CCCCN(CCCC)CCCOc1ccc(S(=O)(=O)c2ccn3cc(OCc4ccccc4C(C)C)ccc23)cc1.Cl
• InChI: InChI=1S/C35H46N2O4S.ClH/c1-5-7-21-36(22-8-6-2)23-11-25-40-30-14-17-32(18-15-30)42(38,39)35-20-24-37-26-31(16-19-34(35)37)41-27-29-12-9-10-13-33(29)28(3)4;/h9-10,12-20,24,26,28H,5-8,11,21-23,25,27H2,1-4H3;1H
• InChIKey: BQKSXTNGPSTVBQ-UHFFFAOYSA-N
• XLogP: 8.57
• TPSA: 60.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.29
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[3-[4-[6-[(2-propan-2-ylphenyl)methoxy]indolizin-1-yl]sulfonylphenoxy]propyl]butan-1-amine;hydrochloride?

The IUPAC name of N-butyl-N-[3-[4-[6-[(2-propan-2-ylphenyl)methoxy]indolizin-1-yl]sulfonylphenoxy]propyl]butan-1-amine;hydrochloride (CID 67807729) is N-butyl-N-[3-[4-[6-[(2-propan-2-ylphenyl)methoxy]indolizin-1-yl]sulfonylphenoxy]propyl]butan-1-amine;hydrochloride.

What is the SMILES notation for N-butyl-N-[3-[4-[6-[(2-propan-2-ylphenyl)methoxy]indolizin-1-yl]sulfonylphenoxy]propyl]butan-1-amine;hydrochloride?

The canonical SMILES for N-butyl-N-[3-[4-[6-[(2-propan-2-ylphenyl)methoxy]indolizin-1-yl]sulfonylphenoxy]propyl]butan-1-amine;hydrochloride is CCCCN(CCCC)CCCOc1ccc(S(=O)(=O)c2ccn3cc(OCc4ccccc4C(C)C)ccc23)cc1.Cl.

What is the InChIKey of N-butyl-N-[3-[4-[6-[(2-propan-2-ylphenyl)methoxy]indolizin-1-yl]sulfonylphenoxy]propyl]butan-1-amine;hydrochloride?

The InChIKey is BQKSXTNGPSTVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N2O4S.ClH/c1-5-7-21-36(22-8-6-2)23-11-25-40-30-14-17-32(18-15-30)42(38,39)35-20-24-37-26-31(16-19-34(35)37)41-27-29-12-9-10-13-33(29)28(3)4;/h9-10,12-20,24,26,28H,5-8,11,21-23,25,27H2,1-4H3;1H.

What are the key properties of N-butyl-N-[3-[4-[6-[(2-propan-2-ylphenyl)methoxy]indolizin-1-yl]sulfonylphenoxy]propyl]butan-1-amine;hydrochloride?

N-butyl-N-[3-[4-[6-[(2-propan-2-ylphenyl)methoxy]indolizin-1-yl]sulfonylphenoxy]propyl]butan-1-amine;hydrochloride has a molecular weight of 627.29 g/mol, XLogP of 8.57, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-N-[3-[4-[6-[(2-propan-2-ylphenyl)methoxy]indolizin-1-yl]sulfonylphenoxy]propyl]butan-1-amine;hydrochloride is sourced from PubChem (CID 67807729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).