4-(cyanomethyl)-N-[2-[2-(dimethylamino)ethoxy]ethyl]benzenesulfonamide

C14H21N3O3S — CID 103080920

IUPAC4-(cyanomethyl)-N-[2-[2-(dimethylamino)ethoxy]ethyl]benzenesulfonamide
SMILESCN(C)CCOCCNS(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C14H21N3O3S/c1-17(2)10-12-20-11-9-16-21(18,19)14-5-3-13(4-6-14)7-8-15/h3-6,16H,7,9-12H2,1-2H3
InChIKeyBHLBGTUGOHUSEX-UHFFFAOYSA-N
MW311.41 g/mol
LogP0.61
Rot. Bonds9

About 4-(cyanomethyl)-N-[2-[2-(dimethylamino)ethoxy]ethyl]benzenesulfonamide

4-(cyanomethyl)-N-[2-[2-(dimethylamino)ethoxy]ethyl]benzenesulfonamide (PubChem CID 103080920) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 4-(cyanomethyl)-N-[2-[2-(dimethylamino)ethoxy]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(cyanomethyl)-N-[2-[2-(dimethylamino)ethoxy]ethyl]benzenesulfonamide
PubChem CID103080920
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name4-(cyanomethyl)-N-[2-[2-(dimethylamino)ethoxy]ethyl]benzenesulfonamide
SMILESCN(C)CCOCCNS(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C14H21N3O3S/c1-17(2)10-12-20-11-9-16-21(18,19)14-5-3-13(4-6-14)7-8-15/h3-6,16H,7,9-12H2,1-2H3
InChIKeyBHLBGTUGOHUSEX-UHFFFAOYSA-N
XLogP0.61
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 50.61
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-[2-(dimethylamino)ethoxy]ethyl]benzenesulfonamide
CID 104538372
4-(cyanomethyl)-N-(2-iodoethyl)benzenesulfonamide
CID 106442148
4-(cyanomethyl)-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide
CID 83039708
N-butyl-4-(cyanomethyl)benzenesulfonamide
CID 79186452
N-[2-[2-(diethylamino)ethoxy]ethyl]-4-ethylbenzenesulfonamide
CID 110425143
4-(cyanomethyl)-N-hexylbenzenesulfonamide
CID 79195889
4-(cyanomethyl)-N-[4-(dimethylamino)butan-2-yl]benzenesulfonamide
CID 79186157
3-[[4-(cyanomethyl)phenyl]sulfonylamino]propanoic acid
CID 79185253
ethyl 3-[[4-(cyanomethyl)phenyl]sulfonylamino]propanoate
CID 79196212
4-cyano-N-[2-[2-(dimethylamino)ethoxy]ethyl]-2-methylbenzenesulfonamide
CID 103080918
N-[2-[2-(dimethylamino)ethoxy]ethyl]-5-(hydroxymethyl)-2-methylbenzenesulfonamide
CID 106001370
N-(2-amino-2-methylpropyl)-4-(cyanomethyl)benzenesulfonamide
CID 113282753

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-N-[2-[2-(dimethylamino)ethoxy]ethyl]benzenesulfonamide?
The IUPAC name of 4-(cyanomethyl)-N-[2-[2-(dimethylamino)ethoxy]ethyl]benzenesulfonamide (CID 103080920) is 4-(cyanomethyl)-N-[2-[2-(dimethylamino)ethoxy]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-(cyanomethyl)-N-[2-[2-(dimethylamino)ethoxy]ethyl]benzenesulfonamide?
The canonical SMILES for 4-(cyanomethyl)-N-[2-[2-(dimethylamino)ethoxy]ethyl]benzenesulfonamide is CN(C)CCOCCNS(=O)(=O)c1ccc(CC#N)cc1.
What is the InChIKey of 4-(cyanomethyl)-N-[2-[2-(dimethylamino)ethoxy]ethyl]benzenesulfonamide?
The InChIKey is BHLBGTUGOHUSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-17(2)10-12-20-11-9-16-21(18,19)14-5-3-13(4-6-14)7-8-15/h3-6,16H,7,9-12H2,1-2H3.
What are the key properties of 4-(cyanomethyl)-N-[2-[2-(dimethylamino)ethoxy]ethyl]benzenesulfonamide?
4-(cyanomethyl)-N-[2-[2-(dimethylamino)ethoxy]ethyl]benzenesulfonamide has a molecular weight of 311.41 g/mol, XLogP of 0.61, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethyl)-N-[2-[2-(dimethylamino)ethoxy]ethyl]benzenesulfonamide is sourced from PubChem (CID 103080920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).