[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate

C27H32N4O6S — CID 4274641

IUPAC[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate
SMILESCc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C(=O)OCC(=O)N1CCCC(C)C1
InChIInChI=1S/C27H32N4O6S/c1-18-9-8-14-30(16-18)24(32)17-37-27(34)23-15-22(13-12-19(23)2)38(35,36)28-25-20(3)29(4)31(26(25)33)21-10-6-5-7-11-21/h5-7,10-13,15,18,28H,8-9,14,16-17H2,1-4H3
InChIKeyZTEZCXSLNMHOGE-UHFFFAOYSA-N
MW540.64 g/mol
LogP3.01
Rot. Bonds7

About [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate

[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate (PubChem CID 4274641) has the molecular formula C27H32N4O6S and a molecular weight of 540.64 g/mol. Its IUPAC name is [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate.

Molecular Properties

Compound Name[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate
PubChem CID4274641
Molecular FormulaC27H32N4O6S
Molecular Weight540.64 g/mol
Exact Mass540.20
IUPAC Name[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate
SMILESCc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C(=O)OCC(=O)N1CCCC(C)C1
InChIInChI=1S/C27H32N4O6S/c1-18-9-8-14-30(16-18)24(32)17-37-27(34)23-15-22(13-12-19(23)2)38(35,36)28-25-20(3)29(4)31(26(25)33)21-10-6-5-7-11-21/h5-7,10-13,15,18,28H,8-9,14,16-17H2,1-4H3
InChIKeyZTEZCXSLNMHOGE-UHFFFAOYSA-N
XLogP3.01
TPSA119.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.64
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate?
The IUPAC name of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate (CID 4274641) is [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate.
What is the SMILES notation for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate?
The canonical SMILES for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate is Cc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C(=O)OCC(=O)N1CCCC(C)C1.
What is the InChIKey of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate?
The InChIKey is ZTEZCXSLNMHOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O6S/c1-18-9-8-14-30(16-18)24(32)17-37-27(34)23-15-22(13-12-19(23)2)38(35,36)28-25-20(3)29(4)31(26(25)33)21-10-6-5-7-11-21/h5-7,10-13,15,18,28H,8-9,14,16-17H2,1-4H3.
What are the key properties of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate?
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate has a molecular weight of 540.64 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate is sourced from PubChem (CID 4274641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).