[3-benzamido-2-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate

C24H25NO7S2 — CID 10907265

IUPAC[3-benzamido-2-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(CNC(=O)c2ccccc2)OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H25NO7S2/c1-18-8-12-22(13-9-18)33(27,28)31-17-21(16-25-24(26)20-6-4-3-5-7-20)32-34(29,30)23-14-10-19(2)11-15-23/h3-15,21H,16-17H2,1-2H3,(H,25,26)
InChIKeyKYEZWPBIUPKOPT-UHFFFAOYSA-N
MW503.60 g/mol
LogP3.21
Rot. Bonds10

About [3-benzamido-2-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate

[3-benzamido-2-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate (PubChem CID 10907265) has the molecular formula C24H25NO7S2 and a molecular weight of 503.60 g/mol. Its IUPAC name is [3-benzamido-2-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-benzamido-2-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate
PubChem CID10907265
Molecular FormulaC24H25NO7S2
Molecular Weight503.60 g/mol
Exact Mass503.11
IUPAC Name[3-benzamido-2-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(CNC(=O)c2ccccc2)OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H25NO7S2/c1-18-8-12-22(13-9-18)33(27,28)31-17-21(16-25-24(26)20-6-4-3-5-7-20)32-34(29,30)23-14-10-19(2)11-15-23/h3-15,21H,16-17H2,1-2H3,(H,25,26)
InChIKeyKYEZWPBIUPKOPT-UHFFFAOYSA-N
XLogP3.21
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylphenyl)sulfonyloxybutyl 4-methylbenzenesulfonate
CID 11112108
[(2R,3R,4S,5S)-1-(benzenesulfonyloxy)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfonyloxyhexan-2-yl] benzoate
CID 99689503
[(2S)-2-hydroxy-3-(phenylmethoxycarbonylamino)propyl] 4-methylbenzenesulfonate
CID 11245935
[4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate
CID 13053257
methyl 10,11-bis-(4-methylphenyl)sulfonyloxyundecanoate
CID 11092765
[(2S)-3-(2,3-dihydroxyphenoxy)-2-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate
CID 10744233
[(2R,3S)-1,4-bis-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxy]butan-2-yl] benzoate
CID 10531478
[(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 10557292
benzyl (2S)-2-amino-3-(4-methylphenyl)sulfonyloxypropanoate
CID 137363706
[(2S)-2-(methylamino)-3-phenylpropyl] 4-methylbenzenesulfonate
CID 129254230
N-[(2S)-2-(benzenesulfonyl)-2-phenylethyl]-4-methylbenzamide
CID 9184686
[(3S)-4-(4-methylphenyl)sulfonyloxy-3-phenylmethoxybutyl] 4-methylbenzenesulfonate
CID 15090137

Frequently Asked Questions

What is the IUPAC name of [3-benzamido-2-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate?
The IUPAC name of [3-benzamido-2-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate (CID 10907265) is [3-benzamido-2-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-benzamido-2-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-benzamido-2-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(CNC(=O)c2ccccc2)OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [3-benzamido-2-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate?
The InChIKey is KYEZWPBIUPKOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO7S2/c1-18-8-12-22(13-9-18)33(27,28)31-17-21(16-25-24(26)20-6-4-3-5-7-20)32-34(29,30)23-14-10-19(2)11-15-23/h3-15,21H,16-17H2,1-2H3,(H,25,26).
What are the key properties of [3-benzamido-2-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate?
[3-benzamido-2-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate has a molecular weight of 503.60 g/mol, XLogP of 3.21, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzamido-2-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10907265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).