3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2,4-dimethylaniline

C16H24N2O2S — CID 65319389

IUPAC3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2,4-dimethylaniline
SMILESCc1ccc(N)c(C)c1S(=O)(=O)N1CCCC2CCCC21
InChIInChI=1S/C16H24N2O2S/c1-11-8-9-14(17)12(2)16(11)21(19,20)18-10-4-6-13-5-3-7-15(13)18/h8-9,13,15H,3-7,10,17H2,1-2H3
InChIKeyBLGAVQYOQYABLY-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.84
Rot. Bonds2

About 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2,4-dimethylaniline

3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2,4-dimethylaniline (PubChem CID 65319389) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2,4-dimethylaniline.

Molecular Properties

Compound Name3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2,4-dimethylaniline
PubChem CID65319389
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2,4-dimethylaniline
SMILESCc1ccc(N)c(C)c1S(=O)(=O)N1CCCC2CCCC21
InChIInChI=1S/C16H24N2O2S/c1-11-8-9-14(17)12(2)16(11)21(19,20)18-10-4-6-13-5-3-7-15(13)18/h8-9,13,15H,3-7,10,17H2,1-2H3
InChIKeyBLGAVQYOQYABLY-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-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2-methylaniline
CID 65319145
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
1-(3-amino-2,6-dimethylphenyl)sulfonylpiperidin-4-ol
CID 43257227
5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2-bromo-4-methylaniline
CID 114625833
[1-(3-amino-2,6-dimethylphenyl)sulfonylpiperidin-4-yl]methanol
CID 43258860
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3,5-dimethylaniline
CID 82751740
1-[1-(3-amino-2,6-dimethylphenyl)sulfonylpiperidin-4-yl]ethanol
CID 106835223
[1-(6-amino-2,3-dimethylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61410837
2,4-dimethyl-3-(4-propan-2-ylpiperazin-1-yl)sulfonylaniline
CID 43585004
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-2-chloroaniline
CID 115329759
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-4-bromoaniline
CID 60986335

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2,4-dimethylaniline?
The IUPAC name of 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2,4-dimethylaniline (CID 65319389) is 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2,4-dimethylaniline.
What is the SMILES notation for 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2,4-dimethylaniline?
The canonical SMILES for 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2,4-dimethylaniline is Cc1ccc(N)c(C)c1S(=O)(=O)N1CCCC2CCCC21.
What is the InChIKey of 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2,4-dimethylaniline?
The InChIKey is BLGAVQYOQYABLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-11-8-9-14(17)12(2)16(11)21(19,20)18-10-4-6-13-5-3-7-15(13)18/h8-9,13,15H,3-7,10,17H2,1-2H3.
What are the key properties of 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2,4-dimethylaniline?
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2,4-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 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2,4-dimethylaniline is sourced from PubChem (CID 65319389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).