2-[2-[[(4-methylphenyl)sulfonyl-[3-[(4-methylphenyl)sulfonyl-[[2-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methyl]amino]propyl]amino]methyl]phenoxy]ethyl 4-methylbenzenesulfonate

C49H54N2O12S4 — CID 102068242

IUPAC2-[2-[[(4-methylphenyl)sulfonyl-[3-[(4-methylphenyl)sulfonyl-[[2-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methyl]amino]propyl]amino]methyl]phenoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOc2ccccc2CN(CCCN(Cc2ccccc2OCCOS(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C49H54N2O12S4/c1-38-14-22-44(23-15-38)64(52,53)50(36-42-10-5-7-12-48(42)60-32-34-62-66(56,57)46-26-18-40(3)19-27-46)30-9-31-51(65(54,55)45-24-16-39(2)17-25-45)37-43-11-6-8-13-49(43)61-33-35-63-67(58,59)47-28-20-41(4)21-29-47/h5-8,10-29H,9,30-37H2,1-4H3
InChIKeyUJRUTXKJULJMBI-UHFFFAOYSA-N
MW991.24 g/mol
LogP7.96
Rot. Bonds24

About 2-[2-[[(4-methylphenyl)sulfonyl-[3-[(4-methylphenyl)sulfonyl-[[2-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methyl]amino]propyl]amino]methyl]phenoxy]ethyl 4-methylbenzenesulfonate

2-[2-[[(4-methylphenyl)sulfonyl-[3-[(4-methylphenyl)sulfonyl-[[2-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methyl]amino]propyl]amino]methyl]phenoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 102068242) has the molecular formula C49H54N2O12S4 and a molecular weight of 991.24 g/mol. Its IUPAC name is 2-[2-[[(4-methylphenyl)sulfonyl-[3-[(4-methylphenyl)sulfonyl-[[2-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methyl]amino]propyl]amino]methyl]phenoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[2-[[(4-methylphenyl)sulfonyl-[3-[(4-methylphenyl)sulfonyl-[[2-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methyl]amino]propyl]amino]methyl]phenoxy]ethyl 4-methylbenzenesulfonate
PubChem CID102068242
Molecular FormulaC49H54N2O12S4
Molecular Weight991.24 g/mol
Exact Mass990.26
IUPAC Name2-[2-[[(4-methylphenyl)sulfonyl-[3-[(4-methylphenyl)sulfonyl-[[2-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methyl]amino]propyl]amino]methyl]phenoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOc2ccccc2CN(CCCN(Cc2ccccc2OCCOS(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C49H54N2O12S4/c1-38-14-22-44(23-15-38)64(52,53)50(36-42-10-5-7-12-48(42)60-32-34-62-66(56,57)46-26-18-40(3)19-27-46)30-9-31-51(65(54,55)45-24-16-39(2)17-25-45)37-43-11-6-8-13-49(43)61-33-35-63-67(58,59)47-28-20-41(4)21-29-47/h5-8,10-29H,9,30-37H2,1-4H3
InChIKeyUJRUTXKJULJMBI-UHFFFAOYSA-N
XLogP7.96
TPSA179.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500991.24
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(4-methylphenyl)sulfonyl-[3-[(4-methylphenyl)sulfonyl-[[2-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methyl]amino]propyl]amino]methyl]phenoxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[2-[[(4-methylphenyl)sulfonyl-[3-[(4-methylphenyl)sulfonyl-[[2-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methyl]amino]propyl]amino]methyl]phenoxy]ethyl 4-methylbenzenesulfonate (CID 102068242) is 2-[2-[[(4-methylphenyl)sulfonyl-[3-[(4-methylphenyl)sulfonyl-[[2-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methyl]amino]propyl]amino]methyl]phenoxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[2-[[(4-methylphenyl)sulfonyl-[3-[(4-methylphenyl)sulfonyl-[[2-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methyl]amino]propyl]amino]methyl]phenoxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[2-[[(4-methylphenyl)sulfonyl-[3-[(4-methylphenyl)sulfonyl-[[2-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methyl]amino]propyl]amino]methyl]phenoxy]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOc2ccccc2CN(CCCN(Cc2ccccc2OCCOS(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[2-[[(4-methylphenyl)sulfonyl-[3-[(4-methylphenyl)sulfonyl-[[2-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methyl]amino]propyl]amino]methyl]phenoxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is UJRUTXKJULJMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H54N2O12S4/c1-38-14-22-44(23-15-38)64(52,53)50(36-42-10-5-7-12-48(42)60-32-34-62-66(56,57)46-26-18-40(3)19-27-46)30-9-31-51(65(54,55)45-24-16-39(2)17-25-45)37-43-11-6-8-13-49(43)61-33-35-63-67(58,59)47-28-20-41(4)21-29-47/h5-8,10-29H,9,30-37H2,1-4H3.
What are the key properties of 2-[2-[[(4-methylphenyl)sulfonyl-[3-[(4-methylphenyl)sulfonyl-[[2-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methyl]amino]propyl]amino]methyl]phenoxy]ethyl 4-methylbenzenesulfonate?
2-[2-[[(4-methylphenyl)sulfonyl-[3-[(4-methylphenyl)sulfonyl-[[2-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methyl]amino]propyl]amino]methyl]phenoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 991.24 g/mol, XLogP of 7.96, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(4-methylphenyl)sulfonyl-[3-[(4-methylphenyl)sulfonyl-[[2-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methyl]amino]propyl]amino]methyl]phenoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 102068242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).