N-(cyanomethyl)-4-ethoxy-N-ethylbenzenesulfonamide

C12H16N2O3S — CID 94695842

IUPACN-(cyanomethyl)-4-ethoxy-N-ethylbenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N(CC)CC#N)cc1
InChIInChI=1S/C12H16N2O3S/c1-3-14(10-9-13)18(15,16)12-7-5-11(6-8-12)17-4-2/h5-8H,3-4,10H2,1-2H3
InChIKeyZUOAXQJLWHRPQG-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.62
Rot. Bonds6

About N-(cyanomethyl)-4-ethoxy-N-ethylbenzenesulfonamide

N-(cyanomethyl)-4-ethoxy-N-ethylbenzenesulfonamide (PubChem CID 94695842) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is N-(cyanomethyl)-4-ethoxy-N-ethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(cyanomethyl)-4-ethoxy-N-ethylbenzenesulfonamide
PubChem CID94695842
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC NameN-(cyanomethyl)-4-ethoxy-N-ethylbenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N(CC)CC#N)cc1
InChIInChI=1S/C12H16N2O3S/c1-3-14(10-9-13)18(15,16)12-7-5-11(6-8-12)17-4-2/h5-8H,3-4,10H2,1-2H3
InChIKeyZUOAXQJLWHRPQG-UHFFFAOYSA-N
XLogP1.62
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(cyanomethyl)-4-methoxy-N-propylbenzenesulfonamide
CID 61225483
methyl 3-[(4-ethoxyphenyl)sulfonyl-ethylamino]propanoate
CID 61011338
N,N-dibenzyl-4-ethoxybenzenesulfonamide
CID 1338803
N,N-diethyl-4-prop-2-enoxybenzenesulfonamide
CID 141457908
N-(2-cyanoethyl)-5-(diethylsulfamoyl)-N-(4-ethoxyphenyl)-2-methylbenzamide
CID 55378041
N-(cyanomethyl)-N-ethyl-2-methylsulfonylbenzenesulfonamide
CID 86861078
N-(4-acetamidophenyl)-2-[(4-ethoxyphenyl)sulfonyl-ethylamino]acetamide
CID 7937656
N-cyclopentyl-2-[(4-ethoxyphenyl)sulfonyl-ethylamino]acetamide
CID 45373156
2-[(4-ethoxyphenyl)sulfonyl-ethylamino]-N-(2-methoxyethyl)acetamide
CID 19798440
1-ethoxy-4-ethylsulfonylbenzene
CID 12846221
4-acetyl-N,N-bis(cyanomethyl)benzenesulfonamide
CID 29050568
4-ethoxy-N,N-bis(thiophen-2-ylmethyl)benzenesulfonamide
CID 8801727

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-4-ethoxy-N-ethylbenzenesulfonamide?
The IUPAC name of N-(cyanomethyl)-4-ethoxy-N-ethylbenzenesulfonamide (CID 94695842) is N-(cyanomethyl)-4-ethoxy-N-ethylbenzenesulfonamide.
What is the SMILES notation for N-(cyanomethyl)-4-ethoxy-N-ethylbenzenesulfonamide?
The canonical SMILES for N-(cyanomethyl)-4-ethoxy-N-ethylbenzenesulfonamide is CCOc1ccc(S(=O)(=O)N(CC)CC#N)cc1.
What is the InChIKey of N-(cyanomethyl)-4-ethoxy-N-ethylbenzenesulfonamide?
The InChIKey is ZUOAXQJLWHRPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-3-14(10-9-13)18(15,16)12-7-5-11(6-8-12)17-4-2/h5-8H,3-4,10H2,1-2H3.
What are the key properties of N-(cyanomethyl)-4-ethoxy-N-ethylbenzenesulfonamide?
N-(cyanomethyl)-4-ethoxy-N-ethylbenzenesulfonamide has a molecular weight of 268.34 g/mol, XLogP of 1.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-4-ethoxy-N-ethylbenzenesulfonamide is sourced from PubChem (CID 94695842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).