[2-(3-methylanilino)-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate

C21H24N2O5S — CID 7806936

IUPAC[2-(3-methylanilino)-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate
SMILESCc1cccc(NC(=O)COC(=O)c2ccccc2S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C21H24N2O5S/c1-16-8-7-9-17(14-16)22-20(24)15-28-21(25)18-10-3-4-11-19(18)29(26,27)23-12-5-2-6-13-23/h3-4,7-11,14H,2,5-6,12-13,15H2,1H3,(H,22,24)
InChIKeyWLMDOGRDIAKULY-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.97
Rot. Bonds6

About [2-(3-methylanilino)-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate

[2-(3-methylanilino)-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate (PubChem CID 7806936) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is [2-(3-methylanilino)-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(3-methylanilino)-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate
PubChem CID7806936
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name[2-(3-methylanilino)-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate
SMILESCc1cccc(NC(=O)COC(=O)c2ccccc2S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C21H24N2O5S/c1-16-8-7-9-17(14-16)22-20(24)15-28-21(25)18-10-3-4-11-19(18)29(26,27)23-12-5-2-6-13-23/h3-4,7-11,14H,2,5-6,12-13,15H2,1H3,(H,22,24)
InChIKeyWLMDOGRDIAKULY-UHFFFAOYSA-N
XLogP2.97
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-methylanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7725213
[2-(3-methylanilino)-2-oxoethyl] 2-chlorobenzoate
CID 2624326
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate
CID 7806906
[2-(4-methoxy-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-methylbenzoate
CID 18776911
[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate
CID 4097492
[2-(cyclopropylamino)-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate
CID 7806939
[2-(4-methoxy-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 42118835
[2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 2,5-dimethylfuran-3-carboxylate
CID 5051703
[2-(3-methylanilino)-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 2364146
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-methylbenzoate
CID 2563126
[2-(3-methylbutylamino)-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate
CID 42470089
[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 4616264

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylanilino)-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(3-methylanilino)-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate (CID 7806936) is [2-(3-methylanilino)-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(3-methylanilino)-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(3-methylanilino)-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate is Cc1cccc(NC(=O)COC(=O)c2ccccc2S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of [2-(3-methylanilino)-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate?
The InChIKey is WLMDOGRDIAKULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-16-8-7-9-17(14-16)22-20(24)15-28-21(25)18-10-3-4-11-19(18)29(26,27)23-12-5-2-6-13-23/h3-4,7-11,14H,2,5-6,12-13,15H2,1H3,(H,22,24).
What are the key properties of [2-(3-methylanilino)-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate?
[2-(3-methylanilino)-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate has a molecular weight of 416.50 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylanilino)-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 7806936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).