[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(cyclopentylsulfamoyl)-4-methoxybenzoate

C22H30N4O6S — CID 55405064

IUPAC[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(cyclopentylsulfamoyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC(C)C(=O)Nc2c(C)nn(C)c2C)cc1S(=O)(=O)NC1CCCC1
InChIInChI=1S/C22H30N4O6S/c1-13-20(14(2)26(4)24-13)23-21(27)15(3)32-22(28)16-10-11-18(31-5)19(12-16)33(29,30)25-17-8-6-7-9-17/h10-12,15,17,25H,6-9H2,1-5H3,(H,23,27)
InChIKeyUWVHIKKKBSSDDB-UHFFFAOYSA-N
MW478.57 g/mol
LogP2.45
Rot. Bonds8

About [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(cyclopentylsulfamoyl)-4-methoxybenzoate

[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(cyclopentylsulfamoyl)-4-methoxybenzoate (PubChem CID 55405064) has the molecular formula C22H30N4O6S and a molecular weight of 478.57 g/mol. Its IUPAC name is [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(cyclopentylsulfamoyl)-4-methoxybenzoate.

Molecular Properties

Compound Name[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(cyclopentylsulfamoyl)-4-methoxybenzoate
PubChem CID55405064
Molecular FormulaC22H30N4O6S
Molecular Weight478.57 g/mol
Exact Mass478.19
IUPAC Name[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(cyclopentylsulfamoyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC(C)C(=O)Nc2c(C)nn(C)c2C)cc1S(=O)(=O)NC1CCCC1
InChIInChI=1S/C22H30N4O6S/c1-13-20(14(2)26(4)24-13)23-21(27)15(3)32-22(28)16-10-11-18(31-5)19(12-16)33(29,30)25-17-8-6-7-9-17/h10-12,15,17,25H,6-9H2,1-5H3,(H,23,27)
InChIKeyUWVHIKKKBSSDDB-UHFFFAOYSA-N
XLogP2.45
TPSA128.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(cyclopentylsulfamoyl)-4-methoxybenzoate with MolForge

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Related Compounds

[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate
CID 55404453
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 45355210
[1-(dimethylamino)-1-oxopropan-2-yl] 3-(cyclopentylsulfamoyl)-4-methoxybenzoate
CID 55392531
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 7991178
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(cyclopentylsulfamoyl)-4-methoxybenzoate
CID 55319401
[(2R)-1-amino-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 8700551
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-methyl-3-sulfamoylbenzoate
CID 55568402
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 8743672
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3,4-dichlorobenzoate
CID 8935759
[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 51672025
1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl 3-(cyclopentylsulfamoyl)-4-methoxybenzoate
CID 55563446
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-methoxybenzoate
CID 8648379

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(cyclopentylsulfamoyl)-4-methoxybenzoate?
The IUPAC name of [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(cyclopentylsulfamoyl)-4-methoxybenzoate (CID 55405064) is [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(cyclopentylsulfamoyl)-4-methoxybenzoate.
What is the SMILES notation for [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(cyclopentylsulfamoyl)-4-methoxybenzoate?
The canonical SMILES for [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(cyclopentylsulfamoyl)-4-methoxybenzoate is COc1ccc(C(=O)OC(C)C(=O)Nc2c(C)nn(C)c2C)cc1S(=O)(=O)NC1CCCC1.
What is the InChIKey of [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(cyclopentylsulfamoyl)-4-methoxybenzoate?
The InChIKey is UWVHIKKKBSSDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O6S/c1-13-20(14(2)26(4)24-13)23-21(27)15(3)32-22(28)16-10-11-18(31-5)19(12-16)33(29,30)25-17-8-6-7-9-17/h10-12,15,17,25H,6-9H2,1-5H3,(H,23,27).
What are the key properties of [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(cyclopentylsulfamoyl)-4-methoxybenzoate?
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(cyclopentylsulfamoyl)-4-methoxybenzoate has a molecular weight of 478.57 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(cyclopentylsulfamoyl)-4-methoxybenzoate is sourced from PubChem (CID 55405064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).