4-[1-(hex-5-ynylamino)ethyl]-N,N-dimethylbenzenesulfonamide

C16H24N2O2S — CID 103903594

IUPAC4-[1-(hex-5-ynylamino)ethyl]-N,N-dimethylbenzenesulfonamide
SMILESC#CCCCCNC(C)c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C16H24N2O2S/c1-5-6-7-8-13-17-14(2)15-9-11-16(12-10-15)21(19,20)18(3)4/h1,9-12,14,17H,6-8,13H2,2-4H3
InChIKeyOAAVYAXWIYQIII-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.39
Rot. Bonds8

About 4-[1-(hex-5-ynylamino)ethyl]-N,N-dimethylbenzenesulfonamide

4-[1-(hex-5-ynylamino)ethyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 103903594) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 4-[1-(hex-5-ynylamino)ethyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[1-(hex-5-ynylamino)ethyl]-N,N-dimethylbenzenesulfonamide
PubChem CID103903594
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name4-[1-(hex-5-ynylamino)ethyl]-N,N-dimethylbenzenesulfonamide
SMILESC#CCCCCNC(C)c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C16H24N2O2S/c1-5-6-7-8-13-17-14(2)15-9-11-16(12-10-15)21(19,20)18(3)4/h1,9-12,14,17H,6-8,13H2,2-4H3
InChIKeyOAAVYAXWIYQIII-UHFFFAOYSA-N
XLogP2.39
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(butylamino)ethyl]-N,N-dimethylbenzenesulfonamide
CID 60960679
N,N-dimethyl-4-[1-(4-methylsulfanylbutylamino)ethyl]benzenesulfonamide
CID 115677168
4-[1-(4-hydroxypentylamino)ethyl]-N,N-dimethylbenzenesulfonamide
CID 107270144
N-[1-(4-chlorophenyl)ethyl]hex-5-yn-1-amine
CID 115693981
N-[1-(4-bromophenyl)ethyl]hex-5-yn-1-amine
CID 115693970
4-[1-(3,3-dimethylbutylamino)ethyl]-N,N-dimethylbenzenesulfonamide
CID 115676311
N,N-dimethyl-4-[1-(2-methylsulfanylethylamino)ethyl]benzenesulfonamide
CID 63981200
N-[1-(4-tert-butylphenyl)ethyl]hex-5-yn-1-amine
CID 106209655
N-[1-(4-methylsulfanylphenyl)ethyl]hex-5-yn-1-amine
CID 103903628
4-[1-(3-hydroxypentylamino)ethyl]-N,N-dimethylbenzenesulfonamide
CID 115729207
N,N-dimethyl-4-[(1S)-1-[(4-propan-2-ylphenyl)methylamino]ethyl]benzenesulfonamide
CID 94195074
4-[1-[2-(4-methoxyphenoxy)ethylamino]ethyl]-N,N-dimethylbenzenesulfonamide
CID 71862788

Frequently Asked Questions

What is the IUPAC name of 4-[1-(hex-5-ynylamino)ethyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[1-(hex-5-ynylamino)ethyl]-N,N-dimethylbenzenesulfonamide (CID 103903594) is 4-[1-(hex-5-ynylamino)ethyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[1-(hex-5-ynylamino)ethyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[1-(hex-5-ynylamino)ethyl]-N,N-dimethylbenzenesulfonamide is C#CCCCCNC(C)c1ccc(S(=O)(=O)N(C)C)cc1.
What is the InChIKey of 4-[1-(hex-5-ynylamino)ethyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is OAAVYAXWIYQIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-5-6-7-8-13-17-14(2)15-9-11-16(12-10-15)21(19,20)18(3)4/h1,9-12,14,17H,6-8,13H2,2-4H3.
What are the key properties of 4-[1-(hex-5-ynylamino)ethyl]-N,N-dimethylbenzenesulfonamide?
4-[1-(hex-5-ynylamino)ethyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 308.45 g/mol, XLogP of 2.39, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(hex-5-ynylamino)ethyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 103903594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).