4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3,5-dimethylaniline

C16H24N2O2S — CID 82751740

IUPAC4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3,5-dimethylaniline
SMILESCc1cc(N)cc(C)c1S(=O)(=O)N1CCC2CCCCC21
InChIInChI=1S/C16H24N2O2S/c1-11-9-14(17)10-12(2)16(11)21(19,20)18-8-7-13-5-3-4-6-15(13)18/h9-10,13,15H,3-8,17H2,1-2H3
InChIKeyYHXTXSYRNDEVRA-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.84
Rot. Bonds2

About 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3,5-dimethylaniline

4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3,5-dimethylaniline (PubChem CID 82751740) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3,5-dimethylaniline.

Molecular Properties

Compound Name4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3,5-dimethylaniline
PubChem CID82751740
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3,5-dimethylaniline
SMILESCc1cc(N)cc(C)c1S(=O)(=O)N1CCC2CCCCC21
InChIInChI=1S/C16H24N2O2S/c1-11-9-14(17)10-12(2)16(11)21(19,20)18-8-7-13-5-3-4-6-15(13)18/h9-10,13,15H,3-8,17H2,1-2H3
InChIKeyYHXTXSYRNDEVRA-UHFFFAOYSA-N
XLogP2.84
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3,5-difluoroaniline
CID 82751721
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3-methylaniline
CID 82746459
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-4,5-dimethylaniline
CID 65319197
4-(2-ethylpiperidin-1-yl)sulfonyl-3,5-dimethylaniline
CID 79588507
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-methylaniline
CID 82747391
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-1,5-dimethylpyrazol-3-amine
CID 105359185
5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3-fluoro-2-methylaniline
CID 116792077
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-chloro-4-fluoroaniline
CID 82751738
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2,4-dimethylaniline
CID 65319389
1-(4-amino-2,6-dimethylphenyl)sulfonyl-N,N-dimethylpiperidin-4-amine
CID 79568579
[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-4-methylthiophen-2-yl]methanamine
CID 102751773
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2-methylaniline
CID 65319145

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3,5-dimethylaniline?
The IUPAC name of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3,5-dimethylaniline (CID 82751740) is 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3,5-dimethylaniline.
What is the SMILES notation for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3,5-dimethylaniline?
The canonical SMILES for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3,5-dimethylaniline is Cc1cc(N)cc(C)c1S(=O)(=O)N1CCC2CCCCC21.
What is the InChIKey of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3,5-dimethylaniline?
The InChIKey is YHXTXSYRNDEVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-11-9-14(17)10-12(2)16(11)21(19,20)18-8-7-13-5-3-4-6-15(13)18/h9-10,13,15H,3-8,17H2,1-2H3.
What are the key properties of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3,5-dimethylaniline?
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3,5-dimethylaniline has a molecular weight of 308.45 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3,5-dimethylaniline is sourced from PubChem (CID 82751740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).