ethyl 1-[(3-cyanophenyl)methylsulfonylamino]cyclopentane-1-carboxylate

C16H20N2O4S — CID 86839237

IUPACethyl 1-[(3-cyanophenyl)methylsulfonylamino]cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(NS(=O)(=O)Cc2cccc(C#N)c2)CCCC1
InChIInChI=1S/C16H20N2O4S/c1-2-22-15(19)16(8-3-4-9-16)18-23(20,21)12-14-7-5-6-13(10-14)11-17/h5-7,10,18H,2-4,8-9,12H2,1H3
InChIKeyOECYAVQELBCEDI-UHFFFAOYSA-N
MW336.41 g/mol
LogP1.85
Rot. Bonds6

About ethyl 1-[(3-cyanophenyl)methylsulfonylamino]cyclopentane-1-carboxylate

ethyl 1-[(3-cyanophenyl)methylsulfonylamino]cyclopentane-1-carboxylate (PubChem CID 86839237) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is ethyl 1-[(3-cyanophenyl)methylsulfonylamino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-cyanophenyl)methylsulfonylamino]cyclopentane-1-carboxylate
PubChem CID86839237
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Nameethyl 1-[(3-cyanophenyl)methylsulfonylamino]cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(NS(=O)(=O)Cc2cccc(C#N)c2)CCCC1
InChIInChI=1S/C16H20N2O4S/c1-2-22-15(19)16(8-3-4-9-16)18-23(20,21)12-14-7-5-6-13(10-14)11-17/h5-7,10,18H,2-4,8-9,12H2,1H3
InChIKeyOECYAVQELBCEDI-UHFFFAOYSA-N
XLogP1.85
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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ethyl (2R)-2-amino-3-(3-cyanophenyl)propanoate
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ethyl 1-(benzylamino)cyclooctane-1-carboxylate
CID 63524439
1-(3-cyanophenyl)-N-(2-methylprop-2-enyl)methanesulfonamide
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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-cyanophenyl)methylsulfonylamino]cyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-[(3-cyanophenyl)methylsulfonylamino]cyclopentane-1-carboxylate (CID 86839237) is ethyl 1-[(3-cyanophenyl)methylsulfonylamino]cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-[(3-cyanophenyl)methylsulfonylamino]cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-[(3-cyanophenyl)methylsulfonylamino]cyclopentane-1-carboxylate is CCOC(=O)C1(NS(=O)(=O)Cc2cccc(C#N)c2)CCCC1.
What is the InChIKey of ethyl 1-[(3-cyanophenyl)methylsulfonylamino]cyclopentane-1-carboxylate?
The InChIKey is OECYAVQELBCEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-2-22-15(19)16(8-3-4-9-16)18-23(20,21)12-14-7-5-6-13(10-14)11-17/h5-7,10,18H,2-4,8-9,12H2,1H3.
What are the key properties of ethyl 1-[(3-cyanophenyl)methylsulfonylamino]cyclopentane-1-carboxylate?
ethyl 1-[(3-cyanophenyl)methylsulfonylamino]cyclopentane-1-carboxylate has a molecular weight of 336.41 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3-cyanophenyl)methylsulfonylamino]cyclopentane-1-carboxylate is sourced from PubChem (CID 86839237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).