3-amino-N-(3-methoxypropyl)-2,5,6-trimethylbenzenesulfonamide

C13H22N2O3S — CID 106503739

IUPAC3-amino-N-(3-methoxypropyl)-2,5,6-trimethylbenzenesulfonamide
SMILESCOCCCNS(=O)(=O)c1c(C)c(C)cc(N)c1C
InChIInChI=1S/C13H22N2O3S/c1-9-8-12(14)11(3)13(10(9)2)19(16,17)15-6-5-7-18-4/h8,15H,5-7,14H2,1-4H3
InChIKeyUKLAZWLMYFXVJO-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.51
Rot. Bonds6

About 3-amino-N-(3-methoxypropyl)-2,5,6-trimethylbenzenesulfonamide

3-amino-N-(3-methoxypropyl)-2,5,6-trimethylbenzenesulfonamide (PubChem CID 106503739) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is 3-amino-N-(3-methoxypropyl)-2,5,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(3-methoxypropyl)-2,5,6-trimethylbenzenesulfonamide
PubChem CID106503739
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name3-amino-N-(3-methoxypropyl)-2,5,6-trimethylbenzenesulfonamide
SMILESCOCCCNS(=O)(=O)c1c(C)c(C)cc(N)c1C
InChIInChI=1S/C13H22N2O3S/c1-9-8-12(14)11(3)13(10(9)2)19(16,17)15-6-5-7-18-4/h8,15H,5-7,14H2,1-4H3
InChIKeyUKLAZWLMYFXVJO-UHFFFAOYSA-N
XLogP1.51
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2,5,6-trimethyl-N-pentylbenzenesulfonamide
CID 106503609
2-amino-N-(3-methoxypropyl)-4,5-dimethylbenzenesulfonamide
CID 43153258
2-[(3-amino-2,5,6-trimethylphenyl)sulfonylamino]ethylurea
CID 106505300
2-amino-N-(4-methoxybutyl)-3,6-dimethylbenzenesulfonamide
CID 103171397
3-amino-2,5,6-trimethyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 106504797
N-(3-methoxypropyl)-3,4-dimethylbenzenesulfonamide
CID 2095776
2-amino-N-(2-methoxyethyl)-4,5-dimethylbenzenesulfonamide
CID 29054263
2,3,5,6-tetramethyl-N-[2-(methylamino)ethyl]benzenesulfonamide
CID 62659681
6-amino-2,3-dimethyl-N-(3-propoxypropyl)benzenesulfonamide
CID 82949733
N-hexyl-2,3,5,6-tetramethylbenzenesulfonamide
CID 19681252
3-amino-4-ethyl-N-(3-methoxypropyl)benzenesulfonamide
CID 43258870
3-amino-N-[3-(2-hydroxyethoxy)propyl]-4,5-dimethylbenzenesulfonamide
CID 106308624

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(3-methoxypropyl)-2,5,6-trimethylbenzenesulfonamide?
The IUPAC name of 3-amino-N-(3-methoxypropyl)-2,5,6-trimethylbenzenesulfonamide (CID 106503739) is 3-amino-N-(3-methoxypropyl)-2,5,6-trimethylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(3-methoxypropyl)-2,5,6-trimethylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-(3-methoxypropyl)-2,5,6-trimethylbenzenesulfonamide is COCCCNS(=O)(=O)c1c(C)c(C)cc(N)c1C.
What is the InChIKey of 3-amino-N-(3-methoxypropyl)-2,5,6-trimethylbenzenesulfonamide?
The InChIKey is UKLAZWLMYFXVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-9-8-12(14)11(3)13(10(9)2)19(16,17)15-6-5-7-18-4/h8,15H,5-7,14H2,1-4H3.
What are the key properties of 3-amino-N-(3-methoxypropyl)-2,5,6-trimethylbenzenesulfonamide?
3-amino-N-(3-methoxypropyl)-2,5,6-trimethylbenzenesulfonamide has a molecular weight of 286.40 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(3-methoxypropyl)-2,5,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 106503739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).