[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate

C25H30N2O6S — CID 30926889

IUPAC[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate
SMILESCC(C)(C)C(=O)Nc1ccc(C(=O)COC(=O)c2ccccc2S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C25H30N2O6S/c1-25(2,3)24(30)26-19-13-11-18(12-14-19)21(28)17-33-23(29)20-9-5-6-10-22(20)34(31,32)27-15-7-4-8-16-27/h5-6,9-14H,4,7-8,15-17H2,1-3H3,(H,26,30)
InChIKeyUPISRXZQSHFCRC-UHFFFAOYSA-N
MW486.59 g/mol
LogP3.89
Rot. Bonds7

About [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate

[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate (PubChem CID 30926889) has the molecular formula C25H30N2O6S and a molecular weight of 486.59 g/mol. Its IUPAC name is [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate
PubChem CID30926889
Molecular FormulaC25H30N2O6S
Molecular Weight486.59 g/mol
Exact Mass486.18
IUPAC Name[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate
SMILESCC(C)(C)C(=O)Nc1ccc(C(=O)COC(=O)c2ccccc2S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C25H30N2O6S/c1-25(2,3)24(30)26-19-13-11-18(12-14-19)21(28)17-33-23(29)20-9-5-6-10-22(20)34(31,32)27-15-7-4-8-16-27/h5-6,9-14H,4,7-8,15-17H2,1-3H3,(H,26,30)
InChIKeyUPISRXZQSHFCRC-UHFFFAOYSA-N
XLogP3.89
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-fluorophenyl)-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate
CID 7806934
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-bromobenzoate
CID 7433917
[2-(3-methylanilino)-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate
CID 7806936
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2,6-dichlorobenzoate
CID 7432891
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 55603686
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate
CID 7806906
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-piperidin-1-ylsulfonylbenzoate
CID 2609049
[2-(cyclopropylamino)-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate
CID 7806939
[2-(3-methylbutylamino)-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate
CID 42470089
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 55355821
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 2-benzamidobenzoate
CID 30115703
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
CID 43037181

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate (CID 30926889) is [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate is CC(C)(C)C(=O)Nc1ccc(C(=O)COC(=O)c2ccccc2S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate?
The InChIKey is UPISRXZQSHFCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O6S/c1-25(2,3)24(30)26-19-13-11-18(12-14-19)21(28)17-33-23(29)20-9-5-6-10-22(20)34(31,32)27-15-7-4-8-16-27/h5-6,9-14H,4,7-8,15-17H2,1-3H3,(H,26,30).
What are the key properties of [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate?
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate has a molecular weight of 486.59 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 30926889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).