N-(2-cyanoethyl)-4-[(2R)-2-cyclohexylmorpholine-4-carbonyl]benzenesulfonamide

C20H27N3O4S — CID 97305932

IUPACN-(2-cyanoethyl)-4-[(2R)-2-cyclohexylmorpholine-4-carbonyl]benzenesulfonamide
SMILESN#CCCNS(=O)(=O)c1ccc(C(=O)N2CCO[C@H](C3CCCCC3)C2)cc1
InChIInChI=1S/C20H27N3O4S/c21-11-4-12-22-28(25,26)18-9-7-17(8-10-18)20(24)23-13-14-27-19(15-23)16-5-2-1-3-6-16/h7-10,16,19,22H,1-6,12-15H2/t19-/m0/s1
InChIKeyBCNYKHLXVQTKCG-IBGZPJMESA-N
MW405.52 g/mol
LogP2.30
Rot. Bonds6

About N-(2-cyanoethyl)-4-[(2R)-2-cyclohexylmorpholine-4-carbonyl]benzenesulfonamide

N-(2-cyanoethyl)-4-[(2R)-2-cyclohexylmorpholine-4-carbonyl]benzenesulfonamide (PubChem CID 97305932) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is N-(2-cyanoethyl)-4-[(2R)-2-cyclohexylmorpholine-4-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-4-[(2R)-2-cyclohexylmorpholine-4-carbonyl]benzenesulfonamide
PubChem CID97305932
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC NameN-(2-cyanoethyl)-4-[(2R)-2-cyclohexylmorpholine-4-carbonyl]benzenesulfonamide
SMILESN#CCCNS(=O)(=O)c1ccc(C(=O)N2CCO[C@H](C3CCCCC3)C2)cc1
InChIInChI=1S/C20H27N3O4S/c21-11-4-12-22-28(25,26)18-9-7-17(8-10-18)20(24)23-13-14-27-19(15-23)16-5-2-1-3-6-16/h7-10,16,19,22H,1-6,12-15H2/t19-/m0/s1
InChIKeyBCNYKHLXVQTKCG-IBGZPJMESA-N
XLogP2.30
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyanoethyl)-4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide
CID 55379416
N-(2-cyanoethyl)-4-[4-(2-oxo-2-pyrrolidin-1-ylacetyl)piperazine-1-carbonyl]benzenesulfonamide
CID 55815739
N-[1-[4-(2-cyanoethylsulfamoyl)benzoyl]piperidin-4-yl]-4-fluorobenzamide
CID 32512650
4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-N-(2-cyanoethyl)benzenesulfonamide
CID 32758925
cyclohexylmethyl 4-(2-cyanoethylsulfamoyl)benzoate
CID 7490670
4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N-ethylbenzenesulfonamide
CID 9295225
(2-oxo-2-piperidin-1-ylethyl) 4-(2-cyanoethylsulfamoyl)benzoate
CID 7578759
N-(2-cyanoethyl)-4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)benzenesulfonamide
CID 43074276
4-[[(2-cyclohexylmorpholine-4-carbonyl)amino]methyl]benzoic acid
CID 122020818
[(1R)-2-oxocyclohexyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 7490600
4-[(3R)-3-methylsulfonylpyrrolidine-1-carbonyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 100740605
4-(morpholine-4-carbonyl)-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 128931008

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-4-[(2R)-2-cyclohexylmorpholine-4-carbonyl]benzenesulfonamide?
The IUPAC name of N-(2-cyanoethyl)-4-[(2R)-2-cyclohexylmorpholine-4-carbonyl]benzenesulfonamide (CID 97305932) is N-(2-cyanoethyl)-4-[(2R)-2-cyclohexylmorpholine-4-carbonyl]benzenesulfonamide.
What is the SMILES notation for N-(2-cyanoethyl)-4-[(2R)-2-cyclohexylmorpholine-4-carbonyl]benzenesulfonamide?
The canonical SMILES for N-(2-cyanoethyl)-4-[(2R)-2-cyclohexylmorpholine-4-carbonyl]benzenesulfonamide is N#CCCNS(=O)(=O)c1ccc(C(=O)N2CCO[C@H](C3CCCCC3)C2)cc1.
What is the InChIKey of N-(2-cyanoethyl)-4-[(2R)-2-cyclohexylmorpholine-4-carbonyl]benzenesulfonamide?
The InChIKey is BCNYKHLXVQTKCG-IBGZPJMESA-N. The full InChI is InChI=1S/C20H27N3O4S/c21-11-4-12-22-28(25,26)18-9-7-17(8-10-18)20(24)23-13-14-27-19(15-23)16-5-2-1-3-6-16/h7-10,16,19,22H,1-6,12-15H2/t19-/m0/s1.
What are the key properties of N-(2-cyanoethyl)-4-[(2R)-2-cyclohexylmorpholine-4-carbonyl]benzenesulfonamide?
N-(2-cyanoethyl)-4-[(2R)-2-cyclohexylmorpholine-4-carbonyl]benzenesulfonamide has a molecular weight of 405.52 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-4-[(2R)-2-cyclohexylmorpholine-4-carbonyl]benzenesulfonamide is sourced from PubChem (CID 97305932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).