4-(2-deuterioethynyl)-N,N-diethylbenzenesulfonamide

C12H15NO2S — CID 163281778

IUPAC4-(2-deuterioethynyl)-N,N-diethylbenzenesulfonamide
SMILES[2H]C#Cc1ccc(S(=O)(=O)N(CC)CC)cc1
InChIInChI=1S/C12H15NO2S/c1-4-11-7-9-12(10-8-11)16(14,15)13(5-2)6-3/h1,7-10H,5-6H2,2-3H3/i1D
InChIKeyMUGSEPSOYVZAAF-MICDWDOJSA-N
MW238.33 g/mol
LogP1.70
Rot. Bonds4

About 4-(2-deuterioethynyl)-N,N-diethylbenzenesulfonamide

4-(2-deuterioethynyl)-N,N-diethylbenzenesulfonamide (PubChem CID 163281778) has the molecular formula C12H15NO2S and a molecular weight of 238.33 g/mol. Its IUPAC name is 4-(2-deuterioethynyl)-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-(2-deuterioethynyl)-N,N-diethylbenzenesulfonamide
PubChem CID163281778
Molecular FormulaC12H15NO2S
Molecular Weight238.33 g/mol
Exact Mass238.09
IUPAC Name4-(2-deuterioethynyl)-N,N-diethylbenzenesulfonamide
SMILES[2H]C#Cc1ccc(S(=O)(=O)N(CC)CC)cc1
InChIInChI=1S/C12H15NO2S/c1-4-11-7-9-12(10-8-11)16(14,15)13(5-2)6-3/h1,7-10H,5-6H2,2-3H3/i1D
InChIKeyMUGSEPSOYVZAAF-MICDWDOJSA-N
XLogP1.70
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(dimethylamino)-N,N-diethylbenzenesulfonamide
CID 11043368
N,N-diethyl-4-trimethylsilylbenzenesulfonamide
CID 11254658
[4-(diethylsulfamoyl)phenyl]azanium
CID 163754929
N,N-diethyl-4-sulfanylbenzenesulfonamide
CID 15027344
[4-(diethylsulfamoyl)phenyl]methylazanium
CID 7129046
N-ethyl-4-methyl-N-propylbenzenesulfonamide
CID 91734520
N,N-diethyl-4-(N-phenylanilino)benzenesulfonamide
CID 20654617
N,N-diethyl-4-prop-2-enoxybenzenesulfonamide
CID 141457908
N-ethyl-4-fluoro-N-propylbenzenesulfonamide
CID 43414951
N-ethyl-4-hydroxy-N-propylbenzenesulfonamide
CID 43269048
2-amino-2-[4-(diethylsulfamoyl)phenyl]acetic acid
CID 5179933
N,N-diethyl-4-(ethylaminomethyl)benzenesulfonamide
CID 28715770

Frequently Asked Questions

What is the IUPAC name of 4-(2-deuterioethynyl)-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-(2-deuterioethynyl)-N,N-diethylbenzenesulfonamide (CID 163281778) is 4-(2-deuterioethynyl)-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-(2-deuterioethynyl)-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-(2-deuterioethynyl)-N,N-diethylbenzenesulfonamide is [2H]C#Cc1ccc(S(=O)(=O)N(CC)CC)cc1.
What is the InChIKey of 4-(2-deuterioethynyl)-N,N-diethylbenzenesulfonamide?
The InChIKey is MUGSEPSOYVZAAF-MICDWDOJSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-4-11-7-9-12(10-8-11)16(14,15)13(5-2)6-3/h1,7-10H,5-6H2,2-3H3/i1D.
What are the key properties of 4-(2-deuterioethynyl)-N,N-diethylbenzenesulfonamide?
4-(2-deuterioethynyl)-N,N-diethylbenzenesulfonamide has a molecular weight of 238.33 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-deuterioethynyl)-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 163281778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).