4-methyl-N-[6-[(4-methylphenyl)sulfonyl-(oxiran-2-ylmethyl)amino]hexyl]-N-(oxiran-2-ylmethyl)benzenesulfonamide

C26H36N2O6S2 — CID 102137025

IUPAC4-methyl-N-[6-[(4-methylphenyl)sulfonyl-(oxiran-2-ylmethyl)amino]hexyl]-N-(oxiran-2-ylmethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCCCCCN(CC2CO2)S(=O)(=O)c2ccc(C)cc2)CC2CO2)cc1
InChIInChI=1S/C26H36N2O6S2/c1-21-7-11-25(12-8-21)35(29,30)27(17-23-19-33-23)15-5-3-4-6-16-28(18-24-20-34-24)36(31,32)26-13-9-22(2)10-14-26/h7-14,23-24H,3-6,15-20H2,1-2H3
InChIKeyDURNGYKJSRTXKL-UHFFFAOYSA-N
MW536.72 g/mol
LogP3.34
Rot. Bonds15

About 4-methyl-N-[6-[(4-methylphenyl)sulfonyl-(oxiran-2-ylmethyl)amino]hexyl]-N-(oxiran-2-ylmethyl)benzenesulfonamide

4-methyl-N-[6-[(4-methylphenyl)sulfonyl-(oxiran-2-ylmethyl)amino]hexyl]-N-(oxiran-2-ylmethyl)benzenesulfonamide (PubChem CID 102137025) has the molecular formula C26H36N2O6S2 and a molecular weight of 536.72 g/mol. Its IUPAC name is 4-methyl-N-[6-[(4-methylphenyl)sulfonyl-(oxiran-2-ylmethyl)amino]hexyl]-N-(oxiran-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[6-[(4-methylphenyl)sulfonyl-(oxiran-2-ylmethyl)amino]hexyl]-N-(oxiran-2-ylmethyl)benzenesulfonamide
PubChem CID102137025
Molecular FormulaC26H36N2O6S2
Molecular Weight536.72 g/mol
Exact Mass536.20
IUPAC Name4-methyl-N-[6-[(4-methylphenyl)sulfonyl-(oxiran-2-ylmethyl)amino]hexyl]-N-(oxiran-2-ylmethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCCCCCN(CC2CO2)S(=O)(=O)c2ccc(C)cc2)CC2CO2)cc1
InChIInChI=1S/C26H36N2O6S2/c1-21-7-11-25(12-8-21)35(29,30)27(17-23-19-33-23)15-5-3-4-6-16-28(18-24-20-34-24)36(31,32)26-13-9-22(2)10-14-26/h7-14,23-24H,3-6,15-20H2,1-2H3
InChIKeyDURNGYKJSRTXKL-UHFFFAOYSA-N
XLogP3.34
TPSA99.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.72
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7,16-Bis-(toluene-4-sulfonyl)-1,4,10,13-tetraoxa-7,16-diaza-cyclooctadecane
CID 2829024
4,10-Bis[(4-methylphenyl)sulfonyl]-1,7-dioxa-4,10-diazacyclododecane
CID 1101145
(3R)-1-(4-methylphenyl)sulfonyl-3-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxymethoxy]pyrrolidine
CID 171351355
4,8-Ditosyl-1-oxa-4,8-diazaspiro[4.5]decane
CID 43990157
4,7,10-Tritosyl-1-oxa-4,7,10-triazacyclododecane
CID 2829037
4-(Phenylsulfonyl)-8-tosyl-1-oxa-4,8-diazaspiro[4.5]decane
CID 16812911
[1-(4-Methylphenyl)sulfonylpiperidin-4-yl] 4-methylbenzenesulfonate
CID 13607946
3-Pyrrolidinol, 1-[(4-methylphenyl)sulfonyl]-, 3-(4-methylbenzenesulfonate), (3S)-
CID 44248020
N,N-Diglycidyl-p-toluenesulfonamide
CID 112534
N-(oxiran-2-ylmethyl)-N-(1-phenylethyl)-4-propyl-benzenesulfonamide
CID 187619
4,10,16-Tris((4-methylphenyl)sulfonyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane
CID 564175
1-Tosyl-2-(tosyloxymethyl)aziridine
CID 9999893

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[6-[(4-methylphenyl)sulfonyl-(oxiran-2-ylmethyl)amino]hexyl]-N-(oxiran-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-methyl-N-[6-[(4-methylphenyl)sulfonyl-(oxiran-2-ylmethyl)amino]hexyl]-N-(oxiran-2-ylmethyl)benzenesulfonamide (CID 102137025) is 4-methyl-N-[6-[(4-methylphenyl)sulfonyl-(oxiran-2-ylmethyl)amino]hexyl]-N-(oxiran-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[6-[(4-methylphenyl)sulfonyl-(oxiran-2-ylmethyl)amino]hexyl]-N-(oxiran-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[6-[(4-methylphenyl)sulfonyl-(oxiran-2-ylmethyl)amino]hexyl]-N-(oxiran-2-ylmethyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)N(CCCCCCN(CC2CO2)S(=O)(=O)c2ccc(C)cc2)CC2CO2)cc1.
What is the InChIKey of 4-methyl-N-[6-[(4-methylphenyl)sulfonyl-(oxiran-2-ylmethyl)amino]hexyl]-N-(oxiran-2-ylmethyl)benzenesulfonamide?
The InChIKey is DURNGYKJSRTXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O6S2/c1-21-7-11-25(12-8-21)35(29,30)27(17-23-19-33-23)15-5-3-4-6-16-28(18-24-20-34-24)36(31,32)26-13-9-22(2)10-14-26/h7-14,23-24H,3-6,15-20H2,1-2H3.
What are the key properties of 4-methyl-N-[6-[(4-methylphenyl)sulfonyl-(oxiran-2-ylmethyl)amino]hexyl]-N-(oxiran-2-ylmethyl)benzenesulfonamide?
4-methyl-N-[6-[(4-methylphenyl)sulfonyl-(oxiran-2-ylmethyl)amino]hexyl]-N-(oxiran-2-ylmethyl)benzenesulfonamide has a molecular weight of 536.72 g/mol, XLogP of 3.34, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[6-[(4-methylphenyl)sulfonyl-(oxiran-2-ylmethyl)amino]hexyl]-N-(oxiran-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 102137025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).