cyclohexyl 2-[(4-cyanophenyl)sulfonyl-methylamino]acetate

C16H20N2O4S — CID 24662229

IUPACcyclohexyl 2-[(4-cyanophenyl)sulfonyl-methylamino]acetate
SMILESCN(CC(=O)OC1CCCCC1)S(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C16H20N2O4S/c1-18(12-16(19)22-14-5-3-2-4-6-14)23(20,21)15-9-7-13(11-17)8-10-15/h7-10,14H,2-6,12H2,1H3
InChIKeyHKHLHNXRHWPPSC-UHFFFAOYSA-N
MW336.41 g/mol
LogP2.05
Rot. Bonds5

About cyclohexyl 2-[(4-cyanophenyl)sulfonyl-methylamino]acetate

cyclohexyl 2-[(4-cyanophenyl)sulfonyl-methylamino]acetate (PubChem CID 24662229) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is cyclohexyl 2-[(4-cyanophenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Namecyclohexyl 2-[(4-cyanophenyl)sulfonyl-methylamino]acetate
PubChem CID24662229
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Namecyclohexyl 2-[(4-cyanophenyl)sulfonyl-methylamino]acetate
SMILESCN(CC(=O)OC1CCCCC1)S(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C16H20N2O4S/c1-18(12-16(19)22-14-5-3-2-4-6-14)23(20,21)15-9-7-13(11-17)8-10-15/h7-10,14H,2-6,12H2,1H3
InChIKeyHKHLHNXRHWPPSC-UHFFFAOYSA-N
XLogP2.05
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(azepan-1-yl)-2-oxoethyl]-4-cyano-N-methylbenzenesulfonamide
CID 31700565
N-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-4-cyano-N-methylbenzenesulfonamide
CID 99697067
4-cyano-N-cycloheptyl-N-methylbenzenesulfonamide
CID 18129528
(4-cyanophenyl)methyl 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 7870968
4-cyano-N-cyclobutyl-N-methylbenzenesulfonamide
CID 115650712
cyclohexyl 4-(dimethylsulfamoyl)benzoate
CID 2079292
cyclododecyl 4-(dimethylsulfamoyl)benzoate
CID 5032612
(2-bromo-4-chlorophenyl) 2-[(4-cyanophenyl)sulfonyl-methylamino]acetate
CID 24663805
N-(2-adamantyl)-2-[(4-cyanophenyl)sulfonyl-methylamino]acetamide
CID 24664354
2-[(4-cyanophenyl)sulfonyl-methylamino]-N-(2,3-dihydro-1H-inden-1-yl)-N-methylacetamide
CID 55548430
(2-oxocyclohexyl) 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 25163420
2-[(4-cyanophenyl)sulfonyl-methylamino]-N-ethyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 55594335

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[(4-cyanophenyl)sulfonyl-methylamino]acetate?
The IUPAC name of cyclohexyl 2-[(4-cyanophenyl)sulfonyl-methylamino]acetate (CID 24662229) is cyclohexyl 2-[(4-cyanophenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for cyclohexyl 2-[(4-cyanophenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for cyclohexyl 2-[(4-cyanophenyl)sulfonyl-methylamino]acetate is CN(CC(=O)OC1CCCCC1)S(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of cyclohexyl 2-[(4-cyanophenyl)sulfonyl-methylamino]acetate?
The InChIKey is HKHLHNXRHWPPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-18(12-16(19)22-14-5-3-2-4-6-14)23(20,21)15-9-7-13(11-17)8-10-15/h7-10,14H,2-6,12H2,1H3.
What are the key properties of cyclohexyl 2-[(4-cyanophenyl)sulfonyl-methylamino]acetate?
cyclohexyl 2-[(4-cyanophenyl)sulfonyl-methylamino]acetate has a molecular weight of 336.41 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[(4-cyanophenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 24662229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).