2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-4-bromoaniline

C15H21BrN2O2S — CID 60986322

IUPAC2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-4-bromoaniline
SMILESNc1ccc(Br)cc1S(=O)(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C15H21BrN2O2S/c16-13-5-6-14(17)15(9-13)21(19,20)18-8-7-11-3-1-2-4-12(11)10-18/h5-6,9,11-12H,1-4,7-8,10,17H2
InChIKeyGKASFTAXDSKFDL-UHFFFAOYSA-N
MW373.32 g/mol
LogP3.23
Rot. Bonds2

About 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-4-bromoaniline

2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-4-bromoaniline (PubChem CID 60986322) has the molecular formula C15H21BrN2O2S and a molecular weight of 373.32 g/mol. Its IUPAC name is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-4-bromoaniline.

Molecular Properties

Compound Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-4-bromoaniline
PubChem CID60986322
Molecular FormulaC15H21BrN2O2S
Molecular Weight373.32 g/mol
Exact Mass372.05
IUPAC Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-4-bromoaniline
SMILESNc1ccc(Br)cc1S(=O)(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C15H21BrN2O2S/c16-13-5-6-14(17)15(9-13)21(19,20)18-8-7-11-3-1-2-4-12(11)10-18/h5-6,9,11-12H,1-4,7-8,10,17H2
InChIKeyGKASFTAXDSKFDL-UHFFFAOYSA-N
XLogP3.23
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 ≤ 53.23
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

2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-4-fluoroaniline
CID 60986308
(3S)-1-(2-amino-5-bromophenyl)sulfonylpyrrolidin-3-ol
CID 107212123
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-4-bromoaniline
CID 60986335
1-(2-amino-5-bromophenyl)sulfonyl-N,N-diethylpyrrolidin-3-amine
CID 63168219
1-(2-amino-5-bromophenyl)sulfonyl-N,N-dimethylpiperidin-4-amine
CID 60986320
(4aS,8aS)-2-(3-bromophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 11926600
4-bromo-2-(3,5-dimethylpiperidin-1-yl)sulfonylaniline
CID 54888558
4-bromo-2-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylaniline
CID 61114909
4-bromo-2-(4-ethoxypiperidin-1-yl)sulfonylaniline
CID 61220131
4-bromo-2-(1,3-dihydroisoindol-2-ylsulfonyl)aniline
CID 62205542
4-(3-cyclopentylpyrrolidin-1-yl)sulfonylaniline
CID 139013801
4-(2-amino-5-bromophenyl)sulfonylpiperazin-2-one
CID 54888933

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-4-bromoaniline?
The IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-4-bromoaniline (CID 60986322) is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-4-bromoaniline.
What is the SMILES notation for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-4-bromoaniline?
The canonical SMILES for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-4-bromoaniline is Nc1ccc(Br)cc1S(=O)(=O)N1CCC2CCCCC2C1.
What is the InChIKey of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-4-bromoaniline?
The InChIKey is GKASFTAXDSKFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2S/c16-13-5-6-14(17)15(9-13)21(19,20)18-8-7-11-3-1-2-4-12(11)10-18/h5-6,9,11-12H,1-4,7-8,10,17H2.
What are the key properties of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-4-bromoaniline?
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-4-bromoaniline has a molecular weight of 373.32 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-4-bromoaniline is sourced from PubChem (CID 60986322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).