[2-(2-benzamidopropyl)phenyl] 4-methylbenzenesulfonate

C23H23NO4S — CID 23034221

IUPAC[2-(2-benzamidopropyl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccccc2CC(C)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C23H23NO4S/c1-17-12-14-21(15-13-17)29(26,27)28-22-11-7-6-10-20(22)16-18(2)24-23(25)19-8-4-3-5-9-19/h3-15,18H,16H2,1-2H3,(H,24,25)
InChIKeyXRUGZDJNTXXNHB-UHFFFAOYSA-N
MW409.51 g/mol
LogP4.12
Rot. Bonds7

About [2-(2-benzamidopropyl)phenyl] 4-methylbenzenesulfonate

[2-(2-benzamidopropyl)phenyl] 4-methylbenzenesulfonate (PubChem CID 23034221) has the molecular formula C23H23NO4S and a molecular weight of 409.51 g/mol. Its IUPAC name is [2-(2-benzamidopropyl)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-(2-benzamidopropyl)phenyl] 4-methylbenzenesulfonate
PubChem CID23034221
Molecular FormulaC23H23NO4S
Molecular Weight409.51 g/mol
Exact Mass409.13
IUPAC Name[2-(2-benzamidopropyl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccccc2CC(C)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C23H23NO4S/c1-17-12-14-21(15-13-17)29(26,27)28-22-11-7-6-10-20(22)16-18(2)24-23(25)19-8-4-3-5-9-19/h3-15,18H,16H2,1-2H3,(H,24,25)
InChIKeyXRUGZDJNTXXNHB-UHFFFAOYSA-N
XLogP4.12
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(4-methylanilino)methyl]phenyl] 4-methylbenzenesulfonate
CID 126122054
[2-[(E)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 162787088
[2-[(4-methylanilino)methyl]phenyl] benzenesulfonate
CID 126116619
4-fluoro-N-[1-(2-methylphenyl)propan-2-yl]benzamide
CID 47296505
[2-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 6513197
[2-[(1R,2R)-2-bromo-1-methoxy-3-oxo-3-phenylpropyl]phenyl] 4-methylbenzenesulfonate
CID 10624885
[3-benzamido-2-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate
CID 10907265
[4-[(Z)-(benzoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate
CID 94851327
(2-butan-2-ylphenyl) 4-methylbenzenesulfonate
CID 23034176
[2-[1-(dimethylamino)ethyl]phenyl] 4-methylbenzenesulfonate
CID 23034325
4-[methyl-(4-methylphenyl)sulfonylamino]-N-(4-phenylbutan-2-yl)benzamide
CID 24538311
[2-[[2-(4-ethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536816

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzamidopropyl)phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-(2-benzamidopropyl)phenyl] 4-methylbenzenesulfonate (CID 23034221) is [2-(2-benzamidopropyl)phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-(2-benzamidopropyl)phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-(2-benzamidopropyl)phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccccc2CC(C)NC(=O)c2ccccc2)cc1.
What is the InChIKey of [2-(2-benzamidopropyl)phenyl] 4-methylbenzenesulfonate?
The InChIKey is XRUGZDJNTXXNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4S/c1-17-12-14-21(15-13-17)29(26,27)28-22-11-7-6-10-20(22)16-18(2)24-23(25)19-8-4-3-5-9-19/h3-15,18H,16H2,1-2H3,(H,24,25).
What are the key properties of [2-(2-benzamidopropyl)phenyl] 4-methylbenzenesulfonate?
[2-(2-benzamidopropyl)phenyl] 4-methylbenzenesulfonate has a molecular weight of 409.51 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzamidopropyl)phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 23034221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).