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

C14H18ClFN2O2S — CID 103051660

IUPAC3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-5-chloro-2-fluoroaniline
SMILESNc1cc(Cl)cc(S(=O)(=O)N2CCCC3CCCC32)c1F
InChIInChI=1S/C14H18ClFN2O2S/c15-10-7-11(17)14(16)13(8-10)21(19,20)18-6-2-4-9-3-1-5-12(9)18/h7-9,12H,1-6,17H2
InChIKeyIECPAEJQKGAQIY-UHFFFAOYSA-N
MW332.83 g/mol
LogP3.01
Rot. Bonds2

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

3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-5-chloro-2-fluoroaniline (PubChem CID 103051660) has the molecular formula C14H18ClFN2O2S and a molecular weight of 332.83 g/mol. Its IUPAC name is 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-5-chloro-2-fluoroaniline.

Molecular Properties

Compound Name3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-5-chloro-2-fluoroaniline
PubChem CID103051660
Molecular FormulaC14H18ClFN2O2S
Molecular Weight332.83 g/mol
Exact Mass332.08
IUPAC Name3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-5-chloro-2-fluoroaniline
SMILESNc1cc(Cl)cc(S(=O)(=O)N2CCCC3CCCC32)c1F
InChIInChI=1S/C14H18ClFN2O2S/c15-10-7-11(17)14(16)13(8-10)21(19,20)18-6-2-4-9-3-1-5-12(9)18/h7-9,12H,1-6,17H2
InChIKeyIECPAEJQKGAQIY-UHFFFAOYSA-N
XLogP3.01
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-5-chloro-2-fluoroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-chloro-2-fluoroaniline
CID 103051918
2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-5-chloroaniline
CID 102725258
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-5-chloroaniline
CID 43627944
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-chloro-4-fluoroaniline
CID 82751738
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-5-chloro-2-fluoroaniline
CID 103050808
1-(3-amino-5-chloro-2-fluorophenyl)sulfonylpyrrolidin-3-ol
CID 103051379
5-chloro-3-(3-ethylpyrrolidin-1-yl)sulfonyl-2-fluoroaniline
CID 103052019
5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2-bromo-4-methylaniline
CID 114625833
1-(3-amino-5-chloro-2-fluorophenyl)sulfonyl-3-methylpiperidin-4-ol
CID 103052245
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-4,5-dimethylaniline
CID 65319197
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-3-bromoaniline
CID 65319536
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)-5-chloro-2-fluoroaniline?
The IUPAC name of 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-5-chloro-2-fluoroaniline (CID 103051660) is 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-5-chloro-2-fluoroaniline.
What is the SMILES notation for 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-5-chloro-2-fluoroaniline?
The canonical SMILES for 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-5-chloro-2-fluoroaniline is Nc1cc(Cl)cc(S(=O)(=O)N2CCCC3CCCC32)c1F.
What is the InChIKey of 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-5-chloro-2-fluoroaniline?
The InChIKey is IECPAEJQKGAQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN2O2S/c15-10-7-11(17)14(16)13(8-10)21(19,20)18-6-2-4-9-3-1-5-12(9)18/h7-9,12H,1-6,17H2.
What are the key properties of 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-5-chloro-2-fluoroaniline?
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-5-chloro-2-fluoroaniline has a molecular weight of 332.83 g/mol, XLogP of 3.01, 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)-5-chloro-2-fluoroaniline is sourced from PubChem (CID 103051660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).