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

C14H19BrN2O2S — CID 65319536

IUPAC4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-3-bromoaniline
SMILESNc1ccc(S(=O)(=O)N2CCCC3CCCC32)c(Br)c1
InChIInChI=1S/C14H19BrN2O2S/c15-12-9-11(16)6-7-14(12)20(18,19)17-8-2-4-10-3-1-5-13(10)17/h6-7,9-10,13H,1-5,8,16H2
InChIKeyUJGPPGVJLGLWPK-UHFFFAOYSA-N
MW359.29 g/mol
LogP2.98
Rot. Bonds2

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

4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-3-bromoaniline (PubChem CID 65319536) has the molecular formula C14H19BrN2O2S and a molecular weight of 359.29 g/mol. Its IUPAC name is 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-3-bromoaniline.

Molecular Properties

Compound Name4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-3-bromoaniline
PubChem CID65319536
Molecular FormulaC14H19BrN2O2S
Molecular Weight359.29 g/mol
Exact Mass358.04
IUPAC Name4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-3-bromoaniline
SMILESNc1ccc(S(=O)(=O)N2CCCC3CCCC32)c(Br)c1
InChIInChI=1S/C14H19BrN2O2S/c15-12-9-11(16)6-7-14(12)20(18,19)17-8-2-4-10-3-1-5-13(10)17/h6-7,9-10,13H,1-5,8,16H2
InChIKeyUJGPPGVJLGLWPK-UHFFFAOYSA-N
XLogP2.98
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 52.98
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

3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-4-bromoaniline
CID 65207194
3-bromo-4-(2-ethylpyrrolidin-1-yl)sulfonylaniline
CID 54882786
1-(4-amino-2-bromophenyl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194300
5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2-bromo-4-methylaniline
CID 114625833
1-(2-bromophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 47104020
methyl 1-(4-amino-2-bromophenyl)sulfonylpyrrolidine-2-carboxylate
CID 43473909
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-4-bromoaniline
CID 60986335
1-(2-bromo-4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 78989321
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-5-chloroaniline
CID 43627944
2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-5-chloroaniline
CID 102725258
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-4,5-dimethylaniline
CID 65319197
1-(4-bromo-2-fluorophenyl)sulfonyl-2-cyclopentylpyrrolidine
CID 116528534

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-3-bromoaniline?
The IUPAC name of 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-3-bromoaniline (CID 65319536) is 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-3-bromoaniline.
What is the SMILES notation for 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-3-bromoaniline?
The canonical SMILES for 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-3-bromoaniline is Nc1ccc(S(=O)(=O)N2CCCC3CCCC32)c(Br)c1.
What is the InChIKey of 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-3-bromoaniline?
The InChIKey is UJGPPGVJLGLWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2S/c15-12-9-11(16)6-7-14(12)20(18,19)17-8-2-4-10-3-1-5-13(10)17/h6-7,9-10,13H,1-5,8,16H2.
What are the key properties of 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-3-bromoaniline?
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-3-bromoaniline has a molecular weight of 359.29 g/mol, XLogP of 2.98, 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)-3-bromoaniline is sourced from PubChem (CID 65319536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).