ethyl 1-[(4-cyanophenyl)sulfonylamino]cyclohexane-1-carboxylate

C16H20N2O4S — CID 60539774

IUPACethyl 1-[(4-cyanophenyl)sulfonylamino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NS(=O)(=O)c2ccc(C#N)cc2)CCCCC1
InChIInChI=1S/C16H20N2O4S/c1-2-22-15(19)16(10-4-3-5-11-16)18-23(20,21)14-8-6-13(12-17)7-9-14/h6-9,18H,2-5,10-11H2,1H3
InChIKeyGUMJRMJYZLNNBU-UHFFFAOYSA-N
MW336.41 g/mol
LogP2.10
Rot. Bonds5

About ethyl 1-[(4-cyanophenyl)sulfonylamino]cyclohexane-1-carboxylate

ethyl 1-[(4-cyanophenyl)sulfonylamino]cyclohexane-1-carboxylate (PubChem CID 60539774) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is ethyl 1-[(4-cyanophenyl)sulfonylamino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-cyanophenyl)sulfonylamino]cyclohexane-1-carboxylate
PubChem CID60539774
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Nameethyl 1-[(4-cyanophenyl)sulfonylamino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NS(=O)(=O)c2ccc(C#N)cc2)CCCCC1
InChIInChI=1S/C16H20N2O4S/c1-2-22-15(19)16(10-4-3-5-11-16)18-23(20,21)14-8-6-13(12-17)7-9-14/h6-9,18H,2-5,10-11H2,1H3
InChIKeyGUMJRMJYZLNNBU-UHFFFAOYSA-N
XLogP2.10
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-cyanophenyl)sulfonylamino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-[(4-cyanophenyl)sulfonylamino]cyclohexane-1-carboxylate (CID 60539774) is ethyl 1-[(4-cyanophenyl)sulfonylamino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-[(4-cyanophenyl)sulfonylamino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-[(4-cyanophenyl)sulfonylamino]cyclohexane-1-carboxylate is CCOC(=O)C1(NS(=O)(=O)c2ccc(C#N)cc2)CCCCC1.
What is the InChIKey of ethyl 1-[(4-cyanophenyl)sulfonylamino]cyclohexane-1-carboxylate?
The InChIKey is GUMJRMJYZLNNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-2-22-15(19)16(10-4-3-5-11-16)18-23(20,21)14-8-6-13(12-17)7-9-14/h6-9,18H,2-5,10-11H2,1H3.
What are the key properties of ethyl 1-[(4-cyanophenyl)sulfonylamino]cyclohexane-1-carboxylate?
ethyl 1-[(4-cyanophenyl)sulfonylamino]cyclohexane-1-carboxylate has a molecular weight of 336.41 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-cyanophenyl)sulfonylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 60539774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).