[2-oxo-2-[2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 3-(ethylsulfamoyl)benzoate

C21H29N3O5S — CID 71954156

IUPAC[2-oxo-2-[2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 3-(ethylsulfamoyl)benzoate
SMILESCCNS(=O)(=O)c1cccc(C(=O)OCC(=O)NN=C2CC3CCC2(C)C3(C)C)c1
InChIInChI=1S/C21H29N3O5S/c1-5-22-30(27,28)16-8-6-7-14(11-16)19(26)29-13-18(25)24-23-17-12-15-9-10-21(17,4)20(15,2)3/h6-8,11,15,22H,5,9-10,12-13H2,1-4H3,(H,24,25)
InChIKeyCLSHNNYAXAGWNR-UHFFFAOYSA-N
MW435.55 g/mol
LogP2.46
Rot. Bonds7

About [2-oxo-2-[2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 3-(ethylsulfamoyl)benzoate

[2-oxo-2-[2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 3-(ethylsulfamoyl)benzoate (PubChem CID 71954156) has the molecular formula C21H29N3O5S and a molecular weight of 435.55 g/mol. Its IUPAC name is [2-oxo-2-[2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 3-(ethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-[2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 3-(ethylsulfamoyl)benzoate
PubChem CID71954156
Molecular FormulaC21H29N3O5S
Molecular Weight435.55 g/mol
Exact Mass435.18
IUPAC Name[2-oxo-2-[2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 3-(ethylsulfamoyl)benzoate
SMILESCCNS(=O)(=O)c1cccc(C(=O)OCC(=O)NN=C2CC3CCC2(C)C3(C)C)c1
InChIInChI=1S/C21H29N3O5S/c1-5-22-30(27,28)16-8-6-7-14(11-16)19(26)29-13-18(25)24-23-17-12-15-9-10-21(17,4)20(15,2)3/h6-8,11,15,22H,5,9-10,12-13H2,1-4H3,(H,24,25)
InChIKeyCLSHNNYAXAGWNR-UHFFFAOYSA-N
XLogP2.46
TPSA113.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-[(2Z)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 55307114
3-piperidin-1-ylsulfonyl-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23327861
[2-oxo-2-(pentan-2-ylamino)ethyl] 3-(ethylsulfamoyl)benzoate
CID 42900495
[2-oxo-2-[(2Z)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
CID 55563022
2-[[amino-(4-methoxyphenyl)methylidene]amino]oxy-N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetamide
CID 76889459
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 3-(ethylsulfamoyl)benzoate
CID 55312971
2-chloro-N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetamide
CID 584224
[2-oxo-2-[2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]ethyl] (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate
CID 129434383
2-[(Z)-[amino-(2-methoxyphenyl)methylidene]amino]oxy-N-[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetamide
CID 55412039
[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] 3-(ethylsulfamoyl)benzoate
CID 30974212
[2-(ethylamino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528487
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-(ethylsulfamoyl)benzoate
CID 42983764

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 3-(ethylsulfamoyl)benzoate?
The IUPAC name of [2-oxo-2-[2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 3-(ethylsulfamoyl)benzoate (CID 71954156) is [2-oxo-2-[2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 3-(ethylsulfamoyl)benzoate.
What is the SMILES notation for [2-oxo-2-[2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 3-(ethylsulfamoyl)benzoate?
The canonical SMILES for [2-oxo-2-[2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 3-(ethylsulfamoyl)benzoate is CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)NN=C2CC3CCC2(C)C3(C)C)c1.
What is the InChIKey of [2-oxo-2-[2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 3-(ethylsulfamoyl)benzoate?
The InChIKey is CLSHNNYAXAGWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5S/c1-5-22-30(27,28)16-8-6-7-14(11-16)19(26)29-13-18(25)24-23-17-12-15-9-10-21(17,4)20(15,2)3/h6-8,11,15,22H,5,9-10,12-13H2,1-4H3,(H,24,25).
What are the key properties of [2-oxo-2-[2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 3-(ethylsulfamoyl)benzoate?
[2-oxo-2-[2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 3-(ethylsulfamoyl)benzoate has a molecular weight of 435.55 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 3-(ethylsulfamoyl)benzoate is sourced from PubChem (CID 71954156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).