methyl 2-[4-[1-(2,4-dimethoxyphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate

C24H30N2O7S — CID 55579519

IUPACmethyl 2-[4-[1-(2,4-dimethoxyphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)NC(C)c2ccc(OC)cc2OC)CC1
InChIInChI=1S/C24H30N2O7S/c1-16(19-10-9-18(31-2)15-21(19)32-3)25-23(27)17-11-13-26(14-12-17)34(29,30)22-8-6-5-7-20(22)24(28)33-4/h5-10,15-17H,11-14H2,1-4H3,(H,25,27)
InChIKeyPUAHPWJMDFLPKH-UHFFFAOYSA-N
MW490.58 g/mol
LogP2.77
Rot. Bonds8

About methyl 2-[4-[1-(2,4-dimethoxyphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate

methyl 2-[4-[1-(2,4-dimethoxyphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate (PubChem CID 55579519) has the molecular formula C24H30N2O7S and a molecular weight of 490.58 g/mol. Its IUPAC name is methyl 2-[4-[1-(2,4-dimethoxyphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-[4-[1-(2,4-dimethoxyphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate
PubChem CID55579519
Molecular FormulaC24H30N2O7S
Molecular Weight490.58 g/mol
Exact Mass490.18
IUPAC Namemethyl 2-[4-[1-(2,4-dimethoxyphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)NC(C)c2ccc(OC)cc2OC)CC1
InChIInChI=1S/C24H30N2O7S/c1-16(19-10-9-18(31-2)15-21(19)32-3)25-23(27)17-11-13-26(14-12-17)34(29,30)22-8-6-5-7-20(22)24(28)33-4/h5-10,15-17H,11-14H2,1-4H3,(H,25,27)
InChIKeyPUAHPWJMDFLPKH-UHFFFAOYSA-N
XLogP2.77
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[4-[1-(3-fluoro-4-methoxyphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 42896915
N-[1-(2,4-dimethoxyphenyl)ethyl]-2-piperidin-1-ylsulfonylbenzamide
CID 55588295
N-[1-(2,4-dimethoxyphenyl)ethyl]-2-morpholin-4-ylsulfonylbenzamide
CID 55625600
methyl 2-[4-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 39966547
1-(2-methoxy-5-methylphenyl)sulfonyl-N-[1-(2-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 43873088
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 27883270
methyl 2-[4-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]carbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 34085408
methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 7961507
1-(5-chloro-2-methoxyphenyl)sulfonyl-N-[(1S)-1-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 28551597
methyl 2-[4-(propylcarbamoyl)piperidin-1-yl]sulfonylbenzoate
CID 42990230
(4-methoxycarbonylphenyl) 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 30279484
methyl 2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 47091704

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[1-(2,4-dimethoxyphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 2-[4-[1-(2,4-dimethoxyphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate (CID 55579519) is methyl 2-[4-[1-(2,4-dimethoxyphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 2-[4-[1-(2,4-dimethoxyphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 2-[4-[1-(2,4-dimethoxyphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate is COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)NC(C)c2ccc(OC)cc2OC)CC1.
What is the InChIKey of methyl 2-[4-[1-(2,4-dimethoxyphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate?
The InChIKey is PUAHPWJMDFLPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O7S/c1-16(19-10-9-18(31-2)15-21(19)32-3)25-23(27)17-11-13-26(14-12-17)34(29,30)22-8-6-5-7-20(22)24(28)33-4/h5-10,15-17H,11-14H2,1-4H3,(H,25,27).
What are the key properties of methyl 2-[4-[1-(2,4-dimethoxyphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate?
methyl 2-[4-[1-(2,4-dimethoxyphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate has a molecular weight of 490.58 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[1-(2,4-dimethoxyphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 55579519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).