[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate

C24H26N4O6S — CID 2080388

IUPAC[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)n1
InChIInChI=1S/C24H26N4O6S/c1-17-15-18(2)28(26-17)21-7-3-19(4-8-21)24(30)34-16-23(29)25-20-5-9-22(10-6-20)35(31,32)27-11-13-33-14-12-27/h3-10,15H,11-14,16H2,1-2H3,(H,25,29)
InChIKeyLRHZCQDKVODEHX-UHFFFAOYSA-N
MW498.56 g/mol
LogP2.31
Rot. Bonds7

About [2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate

[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate (PubChem CID 2080388) has the molecular formula C24H26N4O6S and a molecular weight of 498.56 g/mol. Its IUPAC name is [2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
PubChem CID2080388
Molecular FormulaC24H26N4O6S
Molecular Weight498.56 g/mol
Exact Mass498.16
IUPAC Name[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)n1
InChIInChI=1S/C24H26N4O6S/c1-17-15-18(2)28(26-17)21-7-3-19(4-8-21)24(30)34-16-23(29)25-20-5-9-22(10-6-20)35(31,32)27-11-13-33-14-12-27/h3-10,15H,11-14,16H2,1-2H3,(H,25,29)
InChIKeyLRHZCQDKVODEHX-UHFFFAOYSA-N
XLogP2.31
TPSA119.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(2-Fluoroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 4791006
[2-Oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2078661
[2-[4-(Diethylsulfamoyl)anilino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2402009
[2-(Benzhydrylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2447752
[2-[(1,1-Dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 3000069
ethyl 4-{[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-(4-methylphenyl)glycyl]amino}benzoate
CID 3237575
4-(3,5-dimethyl-1-pyrazolyl)-N-[2-methoxy-5-(4-morpholinylsulfonyl)phenyl]benzamide
CID 3538139
4-(3,5-dimethylpyrazol-1-yl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)benzamide
CID 4162856
[2-[4-Chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 5021511
Ethyl 4-{2-[N-(4-methylphenyl)1,3,5-trimethyl-1H-pyrazole-4-sulfonamido]acetamido}benzoate
CID 9550312
Methyl 4-{2-[N-(4-methylphenyl)1,3,5-trimethyl-1H-pyrazole-4-sulfonamido]acetamido}benzoate
CID 9551629
[1-(4-Carbamoylanilino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 16278673

Frequently Asked Questions

What is the IUPAC name of [2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The IUPAC name of [2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate (CID 2080388) is [2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for [2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The canonical SMILES for [2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate is Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)n1.
What is the InChIKey of [2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The InChIKey is LRHZCQDKVODEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O6S/c1-17-15-18(2)28(26-17)21-7-3-19(4-8-21)24(30)34-16-23(29)25-20-5-9-22(10-6-20)35(31,32)27-11-13-33-14-12-27/h3-10,15H,11-14,16H2,1-2H3,(H,25,29).
What are the key properties of [2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate has a molecular weight of 498.56 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 2080388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).