2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(3-propan-2-yloxypropyl)acetamide

C28H34N2O5S — CID 17247451

IUPAC2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(3-propan-2-yloxypropyl)acetamide
SMILESCc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(OCC(=O)NCCCOC(C)C)cc2)cc1
InChIInChI=1S/C28H34N2O5S/c1-22(2)34-19-7-18-29-28(31)21-35-26-14-12-25(13-15-26)30(20-24-8-5-4-6-9-24)36(32,33)27-16-10-23(3)11-17-27/h4-6,8-17,22H,7,18-21H2,1-3H3,(H,29,31)
InChIKeyUMGPEJXLKHUOOV-UHFFFAOYSA-N
MW510.66 g/mol
LogP4.70
Rot. Bonds13

About 2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(3-propan-2-yloxypropyl)acetamide

2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(3-propan-2-yloxypropyl)acetamide (PubChem CID 17247451) has the molecular formula C28H34N2O5S and a molecular weight of 510.66 g/mol. Its IUPAC name is 2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(3-propan-2-yloxypropyl)acetamide.

Molecular Properties

Compound Name2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(3-propan-2-yloxypropyl)acetamide
PubChem CID17247451
Molecular FormulaC28H34N2O5S
Molecular Weight510.66 g/mol
Exact Mass510.22
IUPAC Name2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(3-propan-2-yloxypropyl)acetamide
SMILESCc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(OCC(=O)NCCCOC(C)C)cc2)cc1
InChIInChI=1S/C28H34N2O5S/c1-22(2)34-19-7-18-29-28(31)21-35-26-14-12-25(13-15-26)30(20-24-8-5-4-6-9-24)36(32,33)27-16-10-23(3)11-17-27/h4-6,8-17,22H,7,18-21H2,1-3H3,(H,29,31)
InChIKeyUMGPEJXLKHUOOV-UHFFFAOYSA-N
XLogP4.70
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.66
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(3-ethoxypropyl)acetamide
CID 17247450
2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(2-phenylethyl)acetamide
CID 17247484
2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 124537240
2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide
CID 17247458
2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-(3-propan-2-yloxypropyl)acetamide
CID 126326800
N-(3-acetamidophenyl)-2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide
CID 17247460
methyl 2-[[2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]acetyl]amino]benzoate
CID 17247430
2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(3-propan-2-yloxypropyl)acetamide
CID 126337667
2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(2,4-difluorophenyl)acetamide
CID 92649336
2-[4-[benzyl(methylsulfonyl)amino]phenoxy]-N-(3-methylbutyl)acetamide
CID 30129108
2-[4-[benzyl(methylsulfonyl)amino]phenoxy]-N-[(4-methylphenyl)methyl]acetamide
CID 30128820
2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[(2S)-1-methoxypropan-2-yl]acetamide
CID 92649355

Frequently Asked Questions

What is the IUPAC name of 2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(3-propan-2-yloxypropyl)acetamide?
The IUPAC name of 2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(3-propan-2-yloxypropyl)acetamide (CID 17247451) is 2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(3-propan-2-yloxypropyl)acetamide.
What is the SMILES notation for 2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(3-propan-2-yloxypropyl)acetamide?
The canonical SMILES for 2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(3-propan-2-yloxypropyl)acetamide is Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(OCC(=O)NCCCOC(C)C)cc2)cc1.
What is the InChIKey of 2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(3-propan-2-yloxypropyl)acetamide?
The InChIKey is UMGPEJXLKHUOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O5S/c1-22(2)34-19-7-18-29-28(31)21-35-26-14-12-25(13-15-26)30(20-24-8-5-4-6-9-24)36(32,33)27-16-10-23(3)11-17-27/h4-6,8-17,22H,7,18-21H2,1-3H3,(H,29,31).
What are the key properties of 2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(3-propan-2-yloxypropyl)acetamide?
2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(3-propan-2-yloxypropyl)acetamide has a molecular weight of 510.66 g/mol, XLogP of 4.70, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(3-propan-2-yloxypropyl)acetamide is sourced from PubChem (CID 17247451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).