(3-acetylphenyl) 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate

C22H25NO6S — CID 18287959

IUPAC(3-acetylphenyl) 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOc1ccc(S(=O)(=O)N2CCC(C(=O)Oc3cccc(C(C)=O)c3)CC2)cc1
InChIInChI=1S/C22H25NO6S/c1-3-28-19-7-9-21(10-8-19)30(26,27)23-13-11-17(12-14-23)22(25)29-20-6-4-5-18(15-20)16(2)24/h4-10,15,17H,3,11-14H2,1-2H3
InChIKeyGXZIEOXDOZDRCM-UHFFFAOYSA-N
MW431.51 g/mol
LogP3.29
Rot. Bonds7

About (3-acetylphenyl) 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate

(3-acetylphenyl) 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 18287959) has the molecular formula C22H25NO6S and a molecular weight of 431.51 g/mol. Its IUPAC name is (3-acetylphenyl) 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(3-acetylphenyl) 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID18287959
Molecular FormulaC22H25NO6S
Molecular Weight431.51 g/mol
Exact Mass431.14
IUPAC Name(3-acetylphenyl) 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOc1ccc(S(=O)(=O)N2CCC(C(=O)Oc3cccc(C(C)=O)c3)CC2)cc1
InChIInChI=1S/C22H25NO6S/c1-3-28-19-7-9-21(10-8-19)30(26,27)23-13-11-17(12-14-23)22(25)29-20-6-4-5-18(15-20)16(2)24/h4-10,15,17H,3,11-14H2,1-2H3
InChIKeyGXZIEOXDOZDRCM-UHFFFAOYSA-N
XLogP3.29
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-methoxycarbonylnaphthalen-2-yl) 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 31527567
(2,4-dichlorophenyl) 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 55335218
dibenzofuran-2-yl 1-(3-acetylphenyl)sulfonylpiperidine-4-carboxylate
CID 31304364
1-(4-ethoxyphenyl)sulfonyl-N-[3-(pyrrolidine-1-carbonyl)phenyl]piperidine-4-carboxamide
CID 30872943
(4-propoxyphenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate
CID 26704386
1-[3-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]sulfonylphenyl]ethanone
CID 110411301
azepan-1-yl-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]methanone
CID 35062852
(4-phenylmethoxyphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 4784120
1-(6-ethoxynaphthalen-2-yl)sulfonylpiperidine-4-carboxamide
CID 25252531
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 1-(3-acetylphenyl)sulfonylpiperidine-4-carboxylate
CID 8635643
2-(4-methoxyphenyl)ethyl 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 42979943
ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 3816303

Frequently Asked Questions

What is the IUPAC name of (3-acetylphenyl) 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of (3-acetylphenyl) 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate (CID 18287959) is (3-acetylphenyl) 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (3-acetylphenyl) 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for (3-acetylphenyl) 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate is CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Oc3cccc(C(C)=O)c3)CC2)cc1.
What is the InChIKey of (3-acetylphenyl) 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is GXZIEOXDOZDRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6S/c1-3-28-19-7-9-21(10-8-19)30(26,27)23-13-11-17(12-14-23)22(25)29-20-6-4-5-18(15-20)16(2)24/h4-10,15,17H,3,11-14H2,1-2H3.
What are the key properties of (3-acetylphenyl) 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate?
(3-acetylphenyl) 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 431.51 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetylphenyl) 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 18287959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).