[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate

C21H24N2O5S2 — CID 2463276

IUPAC[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate
SMILESO=C(COC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)NCCC1=CCCCC1
InChIInChI=1S/C21H24N2O5S2/c24-19(22-13-12-16-5-2-1-3-6-16)15-28-21(25)17-8-10-18(11-9-17)23-30(26,27)20-7-4-14-29-20/h4-5,7-11,14,23H,1-3,6,12-13,15H2,(H,22,24)
InChIKeyWXUOMXRITXQRGT-UHFFFAOYSA-N
MW448.57 g/mol
LogP3.71
Rot. Bonds9

About [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate (PubChem CID 2463276) has the molecular formula C21H24N2O5S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate
PubChem CID2463276
Molecular FormulaC21H24N2O5S2
Molecular Weight448.57 g/mol
Exact Mass448.11
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate
SMILESO=C(COC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)NCCC1=CCCCC1
InChIInChI=1S/C21H24N2O5S2/c24-19(22-13-12-16-5-2-1-3-6-16)15-28-21(25)17-8-10-18(11-9-17)23-30(26,27)20-7-4-14-29-20/h4-5,7-11,14,23H,1-3,6,12-13,15H2,(H,22,24)
InChIKeyWXUOMXRITXQRGT-UHFFFAOYSA-N
XLogP3.71
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetamide
CID 39625765
[2-(cyclohexylmethylamino)-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 2347107
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 16543096
[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] thiophene-2-carboxylate
CID 8630880
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 2612442
[2-(4-nitroanilino)-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 4255164
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2587700
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 16501634
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2390717
[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 4-formylbenzoate
CID 7966334
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-fluorobenzoate
CID 2586495
N-[2-(cyclohexen-1-yl)ethyl]-2-iodoacetamide
CID 64788173

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate (CID 2463276) is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate is O=C(COC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)NCCC1=CCCCC1.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate?
The InChIKey is WXUOMXRITXQRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S2/c24-19(22-13-12-16-5-2-1-3-6-16)15-28-21(25)17-8-10-18(11-9-17)23-30(26,27)20-7-4-14-29-20/h4-5,7-11,14,23H,1-3,6,12-13,15H2,(H,22,24).
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate?
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate has a molecular weight of 448.57 g/mol, XLogP of 3.71, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate is sourced from PubChem (CID 2463276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).