methyl 2-[4-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]phenoxy]acetate

C25H30N2O5S — CID 55725815

IUPACmethyl 2-[4-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]phenoxy]acetate
SMILESCOC(=O)COc1ccc(NC(=O)c2ccccc2SCC(=O)NCC2CCCCC2)cc1
InChIInChI=1S/C25H30N2O5S/c1-31-24(29)16-32-20-13-11-19(12-14-20)27-25(30)21-9-5-6-10-22(21)33-17-23(28)26-15-18-7-3-2-4-8-18/h5-6,9-14,18H,2-4,7-8,15-17H2,1H3,(H,26,28)(H,27,30)
InChIKeyGMUCGSHBZCONRV-UHFFFAOYSA-N
MW470.59 g/mol
LogP4.28
Rot. Bonds10

About methyl 2-[4-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]phenoxy]acetate

methyl 2-[4-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]phenoxy]acetate (PubChem CID 55725815) has the molecular formula C25H30N2O5S and a molecular weight of 470.59 g/mol. Its IUPAC name is methyl 2-[4-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]phenoxy]acetate
PubChem CID55725815
Molecular FormulaC25H30N2O5S
Molecular Weight470.59 g/mol
Exact Mass470.19
IUPAC Namemethyl 2-[4-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]phenoxy]acetate
SMILESCOC(=O)COc1ccc(NC(=O)c2ccccc2SCC(=O)NCC2CCCCC2)cc1
InChIInChI=1S/C25H30N2O5S/c1-31-24(29)16-32-20-13-11-19(12-14-20)27-25(30)21-9-5-6-10-22(21)33-17-23(28)26-15-18-7-3-2-4-8-18/h5-6,9-14,18H,2-4,7-8,15-17H2,1H3,(H,26,28)(H,27,30)
InChIKeyGMUCGSHBZCONRV-UHFFFAOYSA-N
XLogP4.28
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.59
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]phenoxy]acetate with MolForge

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Related Compounds

2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[4-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 55887919
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-(3,4-dimethylphenyl)benzamide
CID 26915377
methyl 2-[[3-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]benzoyl]amino]acetate
CID 55750553
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[4-(difluoromethylsulfonyl)phenyl]benzamide
CID 26898139
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[(4-methoxyphenyl)methyl]benzamide
CID 26365131
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-pyridin-3-ylbenzamide
CID 51162122
N-(cyclohexylmethyl)-2-[2-[(3-methylbutanoylamino)carbamoyl]phenyl]sulfanylacetamide
CID 18164498
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 26197547
N-(2-aminoethyl)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzamide
CID 119384780
2-[2-[[(2-chlorobenzoyl)amino]carbamoyl]phenyl]sulfanyl-N-(cyclohexylmethyl)acetamide
CID 55333923
N-[6-(benzimidazol-1-yl)-3-pyridinyl]-2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzamide
CID 55581884
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-(2-methylcyclohexyl)benzamide
CID 112793176

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]phenoxy]acetate (CID 55725815) is methyl 2-[4-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]phenoxy]acetate is COC(=O)COc1ccc(NC(=O)c2ccccc2SCC(=O)NCC2CCCCC2)cc1.
What is the InChIKey of methyl 2-[4-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]phenoxy]acetate?
The InChIKey is GMUCGSHBZCONRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5S/c1-31-24(29)16-32-20-13-11-19(12-14-20)27-25(30)21-9-5-6-10-22(21)33-17-23(28)26-15-18-7-3-2-4-8-18/h5-6,9-14,18H,2-4,7-8,15-17H2,1H3,(H,26,28)(H,27,30).
What are the key properties of methyl 2-[4-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]phenoxy]acetate?
methyl 2-[4-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]phenoxy]acetate has a molecular weight of 470.59 g/mol, XLogP of 4.28, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]phenoxy]acetate is sourced from PubChem (CID 55725815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).