ethyl 1-[4-(prop-2-ynylsulfamoyl)benzoyl]piperidine-4-carboxylate

C18H22N2O5S — CID 51298052

IUPACethyl 1-[4-(prop-2-ynylsulfamoyl)benzoyl]piperidine-4-carboxylate
SMILESC#CCNS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)OCC)CC2)cc1
InChIInChI=1S/C18H22N2O5S/c1-3-11-19-26(23,24)16-7-5-14(6-8-16)17(21)20-12-9-15(10-13-20)18(22)25-4-2/h1,5-8,15,19H,4,9-13H2,2H3
InChIKeyDVYICFGETXCQMB-UHFFFAOYSA-N
MW378.45 g/mol
LogP1.01
Rot. Bonds6

About ethyl 1-[4-(prop-2-ynylsulfamoyl)benzoyl]piperidine-4-carboxylate

ethyl 1-[4-(prop-2-ynylsulfamoyl)benzoyl]piperidine-4-carboxylate (PubChem CID 51298052) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is ethyl 1-[4-(prop-2-ynylsulfamoyl)benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(prop-2-ynylsulfamoyl)benzoyl]piperidine-4-carboxylate
PubChem CID51298052
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Nameethyl 1-[4-(prop-2-ynylsulfamoyl)benzoyl]piperidine-4-carboxylate
SMILESC#CCNS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)OCC)CC2)cc1
InChIInChI=1S/C18H22N2O5S/c1-3-11-19-26(23,24)16-7-5-14(6-8-16)17(21)20-12-9-15(10-13-20)18(22)25-4-2/h1,5-8,15,19H,4,9-13H2,2H3
InChIKeyDVYICFGETXCQMB-UHFFFAOYSA-N
XLogP1.01
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(azepane-1-carbonyl)-N-prop-2-ynylbenzenesulfonamide
CID 17466659
4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 55957916
ethyl 1-[4-(dipropylsulfamoyl)benzoyl]piperidine-4-carboxylate
CID 44533421
N-prop-2-ynyl-4-[4-[4-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]benzenesulfonamide
CID 55586386
ethyl 1-[4-(chloromethyl)benzoyl]piperidine-4-carboxylate
CID 43333531
4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 46678541
ethyl 1-[4-[benzenesulfonyl(methyl)amino]benzoyl]piperidine-4-carboxylate
CID 23761964
ethyl 1-[4-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]piperidine-4-carboxylate
CID 27555483
ethyl 1-[3-(oxolan-2-ylmethylsulfamoyl)benzoyl]piperidine-4-carboxylate
CID 43002481
ethyl 1-[4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoyl]piperidine-4-carboxylate
CID 43002482
ethyl 1-(4-pentoxybenzoyl)piperidine-4-carboxylate
CID 17230839
ethyl 1-[4-(morpholin-4-ylsulfonylmethyl)benzoyl]piperidine-4-carboxylate
CID 92671777

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(prop-2-ynylsulfamoyl)benzoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-(prop-2-ynylsulfamoyl)benzoyl]piperidine-4-carboxylate (CID 51298052) is ethyl 1-[4-(prop-2-ynylsulfamoyl)benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-(prop-2-ynylsulfamoyl)benzoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-(prop-2-ynylsulfamoyl)benzoyl]piperidine-4-carboxylate is C#CCNS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)OCC)CC2)cc1.
What is the InChIKey of ethyl 1-[4-(prop-2-ynylsulfamoyl)benzoyl]piperidine-4-carboxylate?
The InChIKey is DVYICFGETXCQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-3-11-19-26(23,24)16-7-5-14(6-8-16)17(21)20-12-9-15(10-13-20)18(22)25-4-2/h1,5-8,15,19H,4,9-13H2,2H3.
What are the key properties of ethyl 1-[4-(prop-2-ynylsulfamoyl)benzoyl]piperidine-4-carboxylate?
ethyl 1-[4-(prop-2-ynylsulfamoyl)benzoyl]piperidine-4-carboxylate has a molecular weight of 378.45 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(prop-2-ynylsulfamoyl)benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 51298052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).