4-[1-(3,3-dimethylbutylamino)ethyl]-N,N-dimethylbenzenesulfonamide

C16H28N2O2S — CID 115676311

IUPAC4-[1-(3,3-dimethylbutylamino)ethyl]-N,N-dimethylbenzenesulfonamide
SMILESCC(NCCC(C)(C)C)c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C16H28N2O2S/c1-13(17-12-11-16(2,3)4)14-7-9-15(10-8-14)21(19,20)18(5)6/h7-10,13,17H,11-12H2,1-6H3
InChIKeyYUFFVHUDZBWPHJ-UHFFFAOYSA-N
MW312.48 g/mol
LogP3.02
Rot. Bonds6

About 4-[1-(3,3-dimethylbutylamino)ethyl]-N,N-dimethylbenzenesulfonamide

4-[1-(3,3-dimethylbutylamino)ethyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 115676311) has the molecular formula C16H28N2O2S and a molecular weight of 312.48 g/mol. Its IUPAC name is 4-[1-(3,3-dimethylbutylamino)ethyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[1-(3,3-dimethylbutylamino)ethyl]-N,N-dimethylbenzenesulfonamide
PubChem CID115676311
Molecular FormulaC16H28N2O2S
Molecular Weight312.48 g/mol
Exact Mass312.19
IUPAC Name4-[1-(3,3-dimethylbutylamino)ethyl]-N,N-dimethylbenzenesulfonamide
SMILESCC(NCCC(C)(C)C)c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C16H28N2O2S/c1-13(17-12-11-16(2,3)4)14-7-9-15(10-8-14)21(19,20)18(5)6/h7-10,13,17H,11-12H2,1-6H3
InChIKeyYUFFVHUDZBWPHJ-UHFFFAOYSA-N
XLogP3.02
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[1-(3,3-dimethylbutylamino)ethyl]-N,N-dimethylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[1-(butylamino)ethyl]-N,N-dimethylbenzenesulfonamide
CID 60960679
N,N-dimethyl-4-[1-(2-methylsulfanylethylamino)ethyl]benzenesulfonamide
CID 63981200
4-[1-(4-hydroxypentylamino)ethyl]-N,N-dimethylbenzenesulfonamide
CID 107270144
4-[1-(3-hydroxypentylamino)ethyl]-N,N-dimethylbenzenesulfonamide
CID 115729207
N,N-dimethyl-4-[1-(4-methylsulfanylbutylamino)ethyl]benzenesulfonamide
CID 115677168
3,3-dimethyl-N-[1-(4-propan-2-ylphenyl)ethyl]butan-1-amine
CID 63438479
4-[1-(hex-5-ynylamino)ethyl]-N,N-dimethylbenzenesulfonamide
CID 103903594
N-[(1R)-1-(4-chlorophenyl)ethyl]-3,3-dimethylbutan-1-amine
CID 81356230
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
3,3-dimethyl-N-[1-(4-nitrophenyl)ethyl]butan-1-amine
CID 113260560
4-[1-(2-hydroxybutylamino)ethyl]-N,N-dimethylbenzenesulfonamide
CID 115900312

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,3-dimethylbutylamino)ethyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[1-(3,3-dimethylbutylamino)ethyl]-N,N-dimethylbenzenesulfonamide (CID 115676311) is 4-[1-(3,3-dimethylbutylamino)ethyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[1-(3,3-dimethylbutylamino)ethyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[1-(3,3-dimethylbutylamino)ethyl]-N,N-dimethylbenzenesulfonamide is CC(NCCC(C)(C)C)c1ccc(S(=O)(=O)N(C)C)cc1.
What is the InChIKey of 4-[1-(3,3-dimethylbutylamino)ethyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is YUFFVHUDZBWPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2S/c1-13(17-12-11-16(2,3)4)14-7-9-15(10-8-14)21(19,20)18(5)6/h7-10,13,17H,11-12H2,1-6H3.
What are the key properties of 4-[1-(3,3-dimethylbutylamino)ethyl]-N,N-dimethylbenzenesulfonamide?
4-[1-(3,3-dimethylbutylamino)ethyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 312.48 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,3-dimethylbutylamino)ethyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 115676311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).