3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminobenzenesulfonamide

C14H21N3O2S — CID 115992914

IUPAC3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminobenzenesulfonamide
SMILESNc1c(N2CCC3CCCCC32)cccc1S(N)(=O)=O
InChIInChI=1S/C14H21N3O2S/c15-14-12(6-3-7-13(14)20(16,18)19)17-9-8-10-4-1-2-5-11(10)17/h3,6-7,10-11H,1-2,4-5,8-9,15H2,(H2,16,18,19)
InChIKeyRMWNEXONNGXBTA-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.69
Rot. Bonds2

About 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminobenzenesulfonamide

3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminobenzenesulfonamide (PubChem CID 115992914) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminobenzenesulfonamide.

Molecular Properties

Compound Name3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminobenzenesulfonamide
PubChem CID115992914
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminobenzenesulfonamide
SMILESNc1c(N2CCC3CCCCC32)cccc1S(N)(=O)=O
InChIInChI=1S/C14H21N3O2S/c15-14-12(6-3-7-13(14)20(16,18)19)17-9-8-10-4-1-2-5-11(10)17/h3,6-7,10-11H,1-2,4-5,8-9,15H2,(H2,16,18,19)
InChIKeyRMWNEXONNGXBTA-UHFFFAOYSA-N
XLogP1.69
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminobenzenesulfonamide?
The IUPAC name of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminobenzenesulfonamide (CID 115992914) is 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminobenzenesulfonamide.
What is the SMILES notation for 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminobenzenesulfonamide?
The canonical SMILES for 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminobenzenesulfonamide is Nc1c(N2CCC3CCCCC32)cccc1S(N)(=O)=O.
What is the InChIKey of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminobenzenesulfonamide?
The InChIKey is RMWNEXONNGXBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c15-14-12(6-3-7-13(14)20(16,18)19)17-9-8-10-4-1-2-5-11(10)17/h3,6-7,10-11H,1-2,4-5,8-9,15H2,(H2,16,18,19).
What are the key properties of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminobenzenesulfonamide?
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminobenzenesulfonamide has a molecular weight of 295.41 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminobenzenesulfonamide is sourced from PubChem (CID 115992914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).