3-amino-N-(3,3-dimethylbutyl)-2,5-diethylbenzenesulfonamide

C16H28N2O2S — CID 107407026

IUPAC3-amino-N-(3,3-dimethylbutyl)-2,5-diethylbenzenesulfonamide
SMILESCCc1cc(N)c(CC)c(S(=O)(=O)NCCC(C)(C)C)c1
InChIInChI=1S/C16H28N2O2S/c1-6-12-10-14(17)13(7-2)15(11-12)21(19,20)18-9-8-16(3,4)5/h10-11,18H,6-9,17H2,1-5H3
InChIKeyNJLGTJACFMWSBK-UHFFFAOYSA-N
MW312.48 g/mol
LogP3.11
Rot. Bonds6

About 3-amino-N-(3,3-dimethylbutyl)-2,5-diethylbenzenesulfonamide

3-amino-N-(3,3-dimethylbutyl)-2,5-diethylbenzenesulfonamide (PubChem CID 107407026) has the molecular formula C16H28N2O2S and a molecular weight of 312.48 g/mol. Its IUPAC name is 3-amino-N-(3,3-dimethylbutyl)-2,5-diethylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(3,3-dimethylbutyl)-2,5-diethylbenzenesulfonamide
PubChem CID107407026
Molecular FormulaC16H28N2O2S
Molecular Weight312.48 g/mol
Exact Mass312.19
IUPAC Name3-amino-N-(3,3-dimethylbutyl)-2,5-diethylbenzenesulfonamide
SMILESCCc1cc(N)c(CC)c(S(=O)(=O)NCCC(C)(C)C)c1
InChIInChI=1S/C16H28N2O2S/c1-6-12-10-14(17)13(7-2)15(11-12)21(19,20)18-9-8-16(3,4)5/h10-11,18H,6-9,17H2,1-5H3
InChIKeyNJLGTJACFMWSBK-UHFFFAOYSA-N
XLogP3.11
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(2-cyclopropylethyl)-2,5-diethylbenzenesulfonamide
CID 107406749
3-amino-N-(2-cyclobutylethyl)-2,5-diethylbenzenesulfonamide
CID 107406958
3-amino-2,5-diethyl-N-[(E)-pent-3-enyl]benzenesulfonamide
CID 107406932
3-amino-2,5-diethyl-N-(2-methoxy-2-methylpropyl)benzenesulfonamide
CID 107406919
3-amino-2,5-diethyl-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide
CID 106425499
3-amino-N-(cyclopentylmethyl)-2,5-diethylbenzenesulfonamide
CID 107405777
2-[(3-amino-2,5-diethylphenyl)sulfonylamino]-N,N-dimethylacetamide
CID 107405776
3-amino-2,5-diethyl-N-(3-hydroxy-2-methylbutan-2-yl)benzenesulfonamide
CID 107407022
3-amino-2,5-diethyl-N-pyrimidin-2-ylbenzenesulfonamide
CID 107405715
3-amino-2,5-diethyl-N-(1-methylcyclobutyl)benzenesulfonamide
CID 107406972
3-amino-2,5-diethyl-N-(thiolan-3-yl)benzenesulfonamide
CID 107407116
3-amino-2,5-diethyl-N-[1-(hydroxymethyl)cyclopropyl]benzenesulfonamide
CID 107407018

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(3,3-dimethylbutyl)-2,5-diethylbenzenesulfonamide?
The IUPAC name of 3-amino-N-(3,3-dimethylbutyl)-2,5-diethylbenzenesulfonamide (CID 107407026) is 3-amino-N-(3,3-dimethylbutyl)-2,5-diethylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(3,3-dimethylbutyl)-2,5-diethylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-(3,3-dimethylbutyl)-2,5-diethylbenzenesulfonamide is CCc1cc(N)c(CC)c(S(=O)(=O)NCCC(C)(C)C)c1.
What is the InChIKey of 3-amino-N-(3,3-dimethylbutyl)-2,5-diethylbenzenesulfonamide?
The InChIKey is NJLGTJACFMWSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2S/c1-6-12-10-14(17)13(7-2)15(11-12)21(19,20)18-9-8-16(3,4)5/h10-11,18H,6-9,17H2,1-5H3.
What are the key properties of 3-amino-N-(3,3-dimethylbutyl)-2,5-diethylbenzenesulfonamide?
3-amino-N-(3,3-dimethylbutyl)-2,5-diethylbenzenesulfonamide has a molecular weight of 312.48 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(3,3-dimethylbutyl)-2,5-diethylbenzenesulfonamide is sourced from PubChem (CID 107407026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).