N'-[[5-[2-[4-[4-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]-2-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]methyl]propane-1,3-diamine

About N'-[[5-[2-[4-[4-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]-2-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]methyl]propane-1,3-diamine

N'-[[5-[2-[4-[4-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]-2-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]methyl]propane-1,3-diamine (PubChem CID 59718372) has the molecular formula C60H60N2O8S2 and a molecular weight of 1001.28 g/mol. Its IUPAC name is N'-[[5-[2-[4-[4-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]-2-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]methyl]propane-1,3-diamine.

Molecular Properties

Compound Name	N'-[[5-[2-[4-[4-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]-2-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]methyl]propane-1,3-diamine
PubChem CID	59718372
Molecular Formula	C60H60N2O8S2
Molecular Weight	1001.28 g/mol
Exact Mass	1000.38
IUPAC Name	N'-[[5-[2-[4-[4-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]-2-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]methyl]propane-1,3-diamine
SMILES	COc1ccc(C(C)(C)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(C(C)(C)c6ccc(Oc7ccc(S(=O)(=O)c8ccc(C)cc8)cc7)c(CNCCCN)c6)cc5)cc4)cc3)cc2)cc1
InChI	InChI=1S/C60H60N2O8S2/c1-42-8-29-54(30-9-42)71(63,64)57-35-27-53(28-36-57)70-58-37-16-47(40-43(58)41-62-39-7-38-61)60(4,5)46-14-21-50(22-15-46)69-52-25-33-56(34-26-52)72(65,66)55-31-23-51(24-32-55)68-49-19-12-45(13-20-49)59(2,3)44-10-17-48(67-6)18-11-44/h8-37,40,62H,7,38-39,41,61H2,1-6H3
InChIKey	SOLIGIXRYGPPLM-UHFFFAOYSA-N
XLogP	13.14
TPSA	143.25 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	20
Heavy Atoms	72
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1001.28
LogP ≤ 5	13.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N'-[[5-[2-[4-[4-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]-2-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]methyl]propane-1,3-diamine?

The IUPAC name of N'-[[5-[2-[4-[4-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]-2-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]methyl]propane-1,3-diamine (CID 59718372) is N'-[[5-[2-[4-[4-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]-2-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]methyl]propane-1,3-diamine.

What is the SMILES notation for N'-[[5-[2-[4-[4-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]-2-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]methyl]propane-1,3-diamine?

The canonical SMILES for N'-[[5-[2-[4-[4-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]-2-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]methyl]propane-1,3-diamine is COc1ccc(C(C)(C)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(C(C)(C)c6ccc(Oc7ccc(S(=O)(=O)c8ccc(C)cc8)cc7)c(CNCCCN)c6)cc5)cc4)cc3)cc2)cc1.

What is the InChIKey of N'-[[5-[2-[4-[4-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]-2-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]methyl]propane-1,3-diamine?

The InChIKey is SOLIGIXRYGPPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H60N2O8S2/c1-42-8-29-54(30-9-42)71(63,64)57-35-27-53(28-36-57)70-58-37-16-47(40-43(58)41-62-39-7-38-61)60(4,5)46-14-21-50(22-15-46)69-52-25-33-56(34-26-52)72(65,66)55-31-23-51(24-32-55)68-49-19-12-45(13-20-49)59(2,3)44-10-17-48(67-6)18-11-44/h8-37,40,62H,7,38-39,41,61H2,1-6H3.

What are the key properties of N'-[[5-[2-[4-[4-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]-2-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]methyl]propane-1,3-diamine?

N'-[[5-[2-[4-[4-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]-2-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]methyl]propane-1,3-diamine has a molecular weight of 1001.28 g/mol, XLogP of 13.14, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[5-[2-[4-[4-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]-2-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]methyl]propane-1,3-diamine is sourced from PubChem (CID 59718372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).