[5-[(4-cyclohexylphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-hydroxyphenyl] acetate

C25H32N2O6S — CID 118134324

IUPAC[5-[(4-cyclohexylphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-hydroxyphenyl] acetate
SMILESCC(=O)Oc1cc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)CN(C)S(C)(=O)=O)ccc1O
InChIInChI=1S/C25H32N2O6S/c1-18(28)33-24-15-22(13-14-23(24)29)27(25(30)17-26(2)34(3,31)32)16-19-9-11-21(12-10-19)20-7-5-4-6-8-20/h9-15,20,29H,4-8,16-17H2,1-3H3
InChIKeyWFOGSAABZVEDLG-UHFFFAOYSA-N
MW488.61 g/mol
LogP3.79
Rot. Bonds8

About [5-[(4-cyclohexylphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-hydroxyphenyl] acetate

[5-[(4-cyclohexylphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-hydroxyphenyl] acetate (PubChem CID 118134324) has the molecular formula C25H32N2O6S and a molecular weight of 488.61 g/mol. Its IUPAC name is [5-[(4-cyclohexylphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-hydroxyphenyl] acetate.

Molecular Properties

Compound Name[5-[(4-cyclohexylphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-hydroxyphenyl] acetate
PubChem CID118134324
Molecular FormulaC25H32N2O6S
Molecular Weight488.61 g/mol
Exact Mass488.20
IUPAC Name[5-[(4-cyclohexylphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-hydroxyphenyl] acetate
SMILESCC(=O)Oc1cc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)CN(C)S(C)(=O)=O)ccc1O
InChIInChI=1S/C25H32N2O6S/c1-18(28)33-24-15-22(13-14-23(24)29)27(25(30)17-26(2)34(3,31)32)16-19-9-11-21(12-10-19)20-7-5-4-6-8-20/h9-15,20,29H,4-8,16-17H2,1-3H3
InChIKeyWFOGSAABZVEDLG-UHFFFAOYSA-N
XLogP3.79
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[(4-cyclohexylphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-hydroxyphenyl] acetate?
The IUPAC name of [5-[(4-cyclohexylphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-hydroxyphenyl] acetate (CID 118134324) is [5-[(4-cyclohexylphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-hydroxyphenyl] acetate.
What is the SMILES notation for [5-[(4-cyclohexylphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-hydroxyphenyl] acetate?
The canonical SMILES for [5-[(4-cyclohexylphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-hydroxyphenyl] acetate is CC(=O)Oc1cc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)CN(C)S(C)(=O)=O)ccc1O.
What is the InChIKey of [5-[(4-cyclohexylphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-hydroxyphenyl] acetate?
The InChIKey is WFOGSAABZVEDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O6S/c1-18(28)33-24-15-22(13-14-23(24)29)27(25(30)17-26(2)34(3,31)32)16-19-9-11-21(12-10-19)20-7-5-4-6-8-20/h9-15,20,29H,4-8,16-17H2,1-3H3.
What are the key properties of [5-[(4-cyclohexylphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-hydroxyphenyl] acetate?
[5-[(4-cyclohexylphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-hydroxyphenyl] acetate has a molecular weight of 488.61 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-cyclohexylphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-hydroxyphenyl] acetate is sourced from PubChem (CID 118134324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).