ethyl 3-bromo-4-(4-phenylmethoxypiperidin-1-yl)sulfonylbenzoate

C21H24BrNO5S — CID 55565725

IUPACethyl 3-bromo-4-(4-phenylmethoxypiperidin-1-yl)sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCC(OCc3ccccc3)CC2)c(Br)c1
InChIInChI=1S/C21H24BrNO5S/c1-2-27-21(24)17-8-9-20(19(22)14-17)29(25,26)23-12-10-18(11-13-23)28-15-16-6-4-3-5-7-16/h3-9,14,18H,2,10-13,15H2,1H3
InChIKeyAUHSRJRAGNOPPH-UHFFFAOYSA-N
MW482.40 g/mol
LogP4.00
Rot. Bonds7

About ethyl 3-bromo-4-(4-phenylmethoxypiperidin-1-yl)sulfonylbenzoate

ethyl 3-bromo-4-(4-phenylmethoxypiperidin-1-yl)sulfonylbenzoate (PubChem CID 55565725) has the molecular formula C21H24BrNO5S and a molecular weight of 482.40 g/mol. Its IUPAC name is ethyl 3-bromo-4-(4-phenylmethoxypiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Nameethyl 3-bromo-4-(4-phenylmethoxypiperidin-1-yl)sulfonylbenzoate
PubChem CID55565725
Molecular FormulaC21H24BrNO5S
Molecular Weight482.40 g/mol
Exact Mass481.06
IUPAC Nameethyl 3-bromo-4-(4-phenylmethoxypiperidin-1-yl)sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCC(OCc3ccccc3)CC2)c(Br)c1
InChIInChI=1S/C21H24BrNO5S/c1-2-27-21(24)17-8-9-20(19(22)14-17)29(25,26)23-12-10-18(11-13-23)28-15-16-6-4-3-5-7-16/h3-9,14,18H,2,10-13,15H2,1H3
InChIKeyAUHSRJRAGNOPPH-UHFFFAOYSA-N
XLogP4.00
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.40
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(2-bromo-4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 55564850
methyl 2-(4-phenylmethoxypiperidin-1-yl)sulfonylbenzoate
CID 51278510
ethyl 3-bromo-4-phenylmethoxybenzoate
CID 54793242
methyl 4-(4-aminopiperidin-1-yl)sulfonyl-3-bromobenzoate;hydrochloride
CID 119959036
3-bromo-4-(4-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 22748535
1-(2-bromo-4-fluorophenyl)sulfonyl-4-ethoxypiperidine
CID 61217396
4-phenylmethoxypiperidine-1-sulfonic acid
CID 174878483
1-(2-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 122068242
2-[1-(4-amino-2-bromophenyl)sulfonylpiperidin-4-yl]oxyethanol
CID 82012317
2-amino-2-phenyl-1-(4-phenylmethoxypiperidin-1-yl)propan-1-one
CID 120587581
ethyl 3-bromo-4-[(methoxycarbonylamino)sulfamoyl]benzoate
CID 35507607
ethyl (2S)-2-hydroxy-2-methyl-3-(4-phenylmethoxypiperidin-1-yl)propanoate
CID 97308855

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-4-(4-phenylmethoxypiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of ethyl 3-bromo-4-(4-phenylmethoxypiperidin-1-yl)sulfonylbenzoate (CID 55565725) is ethyl 3-bromo-4-(4-phenylmethoxypiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for ethyl 3-bromo-4-(4-phenylmethoxypiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for ethyl 3-bromo-4-(4-phenylmethoxypiperidin-1-yl)sulfonylbenzoate is CCOC(=O)c1ccc(S(=O)(=O)N2CCC(OCc3ccccc3)CC2)c(Br)c1.
What is the InChIKey of ethyl 3-bromo-4-(4-phenylmethoxypiperidin-1-yl)sulfonylbenzoate?
The InChIKey is AUHSRJRAGNOPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO5S/c1-2-27-21(24)17-8-9-20(19(22)14-17)29(25,26)23-12-10-18(11-13-23)28-15-16-6-4-3-5-7-16/h3-9,14,18H,2,10-13,15H2,1H3.
What are the key properties of ethyl 3-bromo-4-(4-phenylmethoxypiperidin-1-yl)sulfonylbenzoate?
ethyl 3-bromo-4-(4-phenylmethoxypiperidin-1-yl)sulfonylbenzoate has a molecular weight of 482.40 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-4-(4-phenylmethoxypiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 55565725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).