N-(cyanomethyl)-N-ethyl-2-methylsulfonylbenzenesulfonamide

C11H14N2O4S2 — CID 86861078

IUPACN-(cyanomethyl)-N-ethyl-2-methylsulfonylbenzenesulfonamide
SMILESCCN(CC#N)S(=O)(=O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C11H14N2O4S2/c1-3-13(9-8-12)19(16,17)11-7-5-4-6-10(11)18(2,14)15/h4-7H,3,9H2,1-2H3
InChIKeyFOEZYOQEXAMCRR-UHFFFAOYSA-N
MW302.38 g/mol
LogP0.62
Rot. Bonds5

About N-(cyanomethyl)-N-ethyl-2-methylsulfonylbenzenesulfonamide

N-(cyanomethyl)-N-ethyl-2-methylsulfonylbenzenesulfonamide (PubChem CID 86861078) has the molecular formula C11H14N2O4S2 and a molecular weight of 302.38 g/mol. Its IUPAC name is N-(cyanomethyl)-N-ethyl-2-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N-ethyl-2-methylsulfonylbenzenesulfonamide
PubChem CID86861078
Molecular FormulaC11H14N2O4S2
Molecular Weight302.38 g/mol
Exact Mass302.04
IUPAC NameN-(cyanomethyl)-N-ethyl-2-methylsulfonylbenzenesulfonamide
SMILESCCN(CC#N)S(=O)(=O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C11H14N2O4S2/c1-3-13(9-8-12)19(16,17)11-7-5-4-6-10(11)18(2,14)15/h4-7H,3,9H2,1-2H3
InChIKeyFOEZYOQEXAMCRR-UHFFFAOYSA-N
XLogP0.62
TPSA95.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-N,1-N,2-N,2-N-tetraethylbenzene-1,2-disulfonamide
CID 3900555
2-chloro-4-cyano-N-(cyanomethyl)-N-ethylbenzenesulfonamide
CID 75451266
N,N-bis(cyanomethyl)naphthalene-1-sulfonamide
CID 115684138
N-(cyanomethyl)-4-ethoxy-N-ethylbenzenesulfonamide
CID 94695842
N-(cyanomethyl)-3-fluoro-2-methyl-N-propylbenzenesulfonamide
CID 84593754
2-[bis(cyanomethyl)sulfamoyl]benzoic acid
CID 18071736
3-[bis(cyanomethyl)sulfamoyl]-2-methylbenzoic acid
CID 63742974
N-(cyanomethyl)-N-ethyl-2-methyl-5-nitrobenzenesulfonamide
CID 47813204
N-(2-cyanoethyl)-N-ethylnaphthalene-1-sulfonamide
CID 115684154
N-(cyanomethyl)-N-ethyl-5-methylthiophene-2-sulfonamide
CID 47813179
1-N,1-N,2-N,2-N-tetrakis(3-cyanopropyl)benzene-1,2-disulfonamide
CID 157431931
2-cyano-N-ethyl-N-(2-methoxyethyl)benzenesulfonamide
CID 61384582

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N-ethyl-2-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-(cyanomethyl)-N-ethyl-2-methylsulfonylbenzenesulfonamide (CID 86861078) is N-(cyanomethyl)-N-ethyl-2-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-(cyanomethyl)-N-ethyl-2-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-(cyanomethyl)-N-ethyl-2-methylsulfonylbenzenesulfonamide is CCN(CC#N)S(=O)(=O)c1ccccc1S(C)(=O)=O.
What is the InChIKey of N-(cyanomethyl)-N-ethyl-2-methylsulfonylbenzenesulfonamide?
The InChIKey is FOEZYOQEXAMCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S2/c1-3-13(9-8-12)19(16,17)11-7-5-4-6-10(11)18(2,14)15/h4-7H,3,9H2,1-2H3.
What are the key properties of N-(cyanomethyl)-N-ethyl-2-methylsulfonylbenzenesulfonamide?
N-(cyanomethyl)-N-ethyl-2-methylsulfonylbenzenesulfonamide has a molecular weight of 302.38 g/mol, XLogP of 0.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N-ethyl-2-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 86861078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).