2-(2-acetylphenoxy)ethyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate

C23H27NO6S — CID 42902941

IUPAC2-(2-acetylphenoxy)ethyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCC(=O)c1ccccc1OCCOC(=O)c1ccc(S(=O)(=O)N2CCCCC2C)cc1
InChIInChI=1S/C23H27NO6S/c1-17-7-5-6-14-24(17)31(27,28)20-12-10-19(11-13-20)23(26)30-16-15-29-22-9-4-3-8-21(22)18(2)25/h3-4,8-13,17H,5-7,14-16H2,1-2H3
InChIKeyREXNIYNHOOKTNM-UHFFFAOYSA-N
MW445.54 g/mol
LogP3.69
Rot. Bonds8

About 2-(2-acetylphenoxy)ethyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate

2-(2-acetylphenoxy)ethyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 42902941) has the molecular formula C23H27NO6S and a molecular weight of 445.54 g/mol. Its IUPAC name is 2-(2-acetylphenoxy)ethyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name2-(2-acetylphenoxy)ethyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate
PubChem CID42902941
Molecular FormulaC23H27NO6S
Molecular Weight445.54 g/mol
Exact Mass445.16
IUPAC Name2-(2-acetylphenoxy)ethyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCC(=O)c1ccccc1OCCOC(=O)c1ccc(S(=O)(=O)N2CCCCC2C)cc1
InChIInChI=1S/C23H27NO6S/c1-17-7-5-6-14-24(17)31(27,28)20-12-10-19(11-13-20)23(26)30-16-15-29-22-9-4-3-8-21(22)18(2)25/h3-4,8-13,17H,5-7,14-16H2,1-2H3
InChIKeyREXNIYNHOOKTNM-UHFFFAOYSA-N
XLogP3.69
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluorophenoxy)ethyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7881604
[2-(2-acetylanilino)-2-oxoethyl] 4-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 55322245
methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 787656
(2-fluorophenyl)methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7881717
[2-(cyclopentylamino)-2-oxoethyl] 4-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 46793806
[2-(dimethylamino)-2-oxoethyl] 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7881585
[2-oxo-2-(propan-2-ylamino)ethyl] 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7881608
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 11918171
2-(2-fluorophenoxy)ethyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 7830613
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7881646
(5-methyl-1,2-oxazol-3-yl)methyl 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 9061168
N-(2-methoxyphenyl)-4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 999491

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetylphenoxy)ethyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of 2-(2-acetylphenoxy)ethyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate (CID 42902941) is 2-(2-acetylphenoxy)ethyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for 2-(2-acetylphenoxy)ethyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for 2-(2-acetylphenoxy)ethyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate is CC(=O)c1ccccc1OCCOC(=O)c1ccc(S(=O)(=O)N2CCCCC2C)cc1.
What is the InChIKey of 2-(2-acetylphenoxy)ethyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is REXNIYNHOOKTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO6S/c1-17-7-5-6-14-24(17)31(27,28)20-12-10-19(11-13-20)23(26)30-16-15-29-22-9-4-3-8-21(22)18(2)25/h3-4,8-13,17H,5-7,14-16H2,1-2H3.
What are the key properties of 2-(2-acetylphenoxy)ethyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate?
2-(2-acetylphenoxy)ethyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 445.54 g/mol, XLogP of 3.69, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetylphenoxy)ethyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 42902941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).