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

C15H22N2O2S — CID 65319145

IUPAC4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2-methylaniline
SMILESCc1cc(S(=O)(=O)N2CCCC3CCCC32)ccc1N
InChIInChI=1S/C15H22N2O2S/c1-11-10-13(7-8-14(11)16)20(18,19)17-9-3-5-12-4-2-6-15(12)17/h7-8,10,12,15H,2-6,9,16H2,1H3
InChIKeyFISBGFPTJZDIBJ-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.53
Rot. Bonds2

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

4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2-methylaniline (PubChem CID 65319145) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2-methylaniline.

Molecular Properties

Compound Name4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2-methylaniline
PubChem CID65319145
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2-methylaniline
SMILESCc1cc(S(=O)(=O)N2CCCC3CCCC32)ccc1N
InChIInChI=1S/C15H22N2O2S/c1-11-10-13(7-8-14(11)16)20(18,19)17-9-3-5-12-4-2-6-15(12)17/h7-8,10,12,15H,2-6,9,16H2,1H3
InChIKeyFISBGFPTJZDIBJ-UHFFFAOYSA-N
XLogP2.53
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.53
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-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-2-chloroaniline
CID 115329759
2-chloro-4-(2-cyclopentylpyrrolidin-1-yl)sulfonylaniline
CID 115329975
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2,4-dimethylaniline
CID 65319389
5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2-bromo-4-methylaniline
CID 114625833
2-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 151276711
2-cyclopropyl-1-(3-methylphenyl)sulfonylpyrrolidine
CID 110871844
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-4,5-dimethylaniline
CID 65319197
2-methyl-5-(2-methylpyrrolidin-1-yl)sulfonylaniline
CID 54881931
[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)phenyl]methanamine
CID 65319523
(4aS,8aS)-1-(3,4-dimethoxyphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 11926545
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-4-bromoaniline
CID 60986335
1-(3-bromo-4-chlorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 106610949

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2-methylaniline?
The IUPAC name of 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2-methylaniline (CID 65319145) is 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2-methylaniline.
What is the SMILES notation for 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2-methylaniline?
The canonical SMILES for 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2-methylaniline is Cc1cc(S(=O)(=O)N2CCCC3CCCC32)ccc1N.
What is the InChIKey of 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2-methylaniline?
The InChIKey is FISBGFPTJZDIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-11-10-13(7-8-14(11)16)20(18,19)17-9-3-5-12-4-2-6-15(12)17/h7-8,10,12,15H,2-6,9,16H2,1H3.
What are the key properties of 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2-methylaniline?
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2-methylaniline has a molecular weight of 294.42 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2-methylaniline is sourced from PubChem (CID 65319145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).