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

C15H21BrN2O2S — CID 114625833

IUPAC5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2-bromo-4-methylaniline
SMILESCc1cc(Br)c(N)cc1S(=O)(=O)N1CCCC2CCCC21
InChIInChI=1S/C15H21BrN2O2S/c1-10-8-12(16)13(17)9-15(10)21(19,20)18-7-3-5-11-4-2-6-14(11)18/h8-9,11,14H,2-7,17H2,1H3
InChIKeyOQIHIGIUWITWHI-UHFFFAOYSA-N
MW373.32 g/mol
LogP3.29
Rot. Bonds2

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

5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2-bromo-4-methylaniline (PubChem CID 114625833) has the molecular formula C15H21BrN2O2S and a molecular weight of 373.32 g/mol. Its IUPAC name is 5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2-bromo-4-methylaniline.

Molecular Properties

Compound Name5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2-bromo-4-methylaniline
PubChem CID114625833
Molecular FormulaC15H21BrN2O2S
Molecular Weight373.32 g/mol
Exact Mass372.05
IUPAC Name5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2-bromo-4-methylaniline
SMILESCc1cc(Br)c(N)cc1S(=O)(=O)N1CCCC2CCCC21
InChIInChI=1S/C15H21BrN2O2S/c1-10-8-12(16)13(17)9-15(10)21(19,20)18-7-3-5-11-4-2-6-14(11)18/h8-9,11,14H,2-7,17H2,1H3
InChIKeyOQIHIGIUWITWHI-UHFFFAOYSA-N
XLogP3.29
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 53.29
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-(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
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2-methylaniline
CID 65319145
1-(5-bromo-2-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 60660873
1-(5-amino-4-bromo-2-methylphenyl)sulfonyl-N,N-dimethylpiperidin-3-amine
CID 114625870
(3S)-1-(5-amino-4-bromo-2-methylphenyl)sulfonylpiperidin-3-ol
CID 107213869
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-4-bromoaniline
CID 60986335
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-4-bromoaniline
CID 65207194
2-[1-(5-amino-4-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]ethanol
CID 107211984
(3R)-1-(5-amino-4-bromo-2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 107212055
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2,4-dimethylaniline
CID 65319389
2-bromo-5-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylaniline
CID 114626275

Frequently Asked Questions

What is the IUPAC name of 5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2-bromo-4-methylaniline?
The IUPAC name of 5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2-bromo-4-methylaniline (CID 114625833) is 5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2-bromo-4-methylaniline.
What is the SMILES notation for 5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2-bromo-4-methylaniline?
The canonical SMILES for 5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2-bromo-4-methylaniline is Cc1cc(Br)c(N)cc1S(=O)(=O)N1CCCC2CCCC21.
What is the InChIKey of 5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2-bromo-4-methylaniline?
The InChIKey is OQIHIGIUWITWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2S/c1-10-8-12(16)13(17)9-15(10)21(19,20)18-7-3-5-11-4-2-6-14(11)18/h8-9,11,14H,2-7,17H2,1H3.
What are the key properties of 5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2-bromo-4-methylaniline?
5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2-bromo-4-methylaniline has a molecular weight of 373.32 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2-bromo-4-methylaniline is sourced from PubChem (CID 114625833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).