2-(3-aminophenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C15H22N2O3S — CID 81100613

IUPAC2-(3-aminophenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESNc1cccc(S(=O)(=O)N2CCC3(O)CCCCC3C2)c1
InChIInChI=1S/C15H22N2O3S/c16-13-5-3-6-14(10-13)21(19,20)17-9-8-15(18)7-2-1-4-12(15)11-17/h3,5-6,10,12,18H,1-2,4,7-9,11,16H2
InChIKeyOMNVIMWGTWBUKT-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.58
Rot. Bonds2

About 2-(3-aminophenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

2-(3-aminophenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 81100613) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-(3-aminophenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-(3-aminophenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID81100613
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name2-(3-aminophenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESNc1cccc(S(=O)(=O)N2CCC3(O)CCCCC3C2)c1
InChIInChI=1S/C15H22N2O3S/c16-13-5-3-6-14(10-13)21(19,20)17-9-8-15(18)7-2-1-4-12(15)11-17/h3,5-6,10,12,18H,1-2,4,7-9,11,16H2
InChIKeyOMNVIMWGTWBUKT-UHFFFAOYSA-N
XLogP1.58
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3-aminophenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol 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

2-(1-methylpyrrol-3-yl)sulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81102916
1-(3-aminophenyl)sulfonylpyrrolidin-3-ol
CID 62917852
3-(azetidin-1-ylsulfonyl)aniline
CID 130546539
3-(azepan-1-ylsulfonyl)aniline
CID 5004919
2-pyrrolidin-1-ylsulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81103999
3-(4-methylpiperidin-1-yl)sulfonylaniline
CID 3170436
(4aS,8aR)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 51972802
[4-(3-aminophenyl)sulfonylpiperazin-1-yl]-cyclopropylmethanone
CID 61113905
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)aniline
CID 13098689
3-(2-methylpyrrolidin-1-yl)sulfonylaniline
CID 60973434
3-[(2S)-2-methylpyrrolidin-1-yl]sulfonylaniline
CID 93391248
3-(2-ethylmorpholin-4-yl)sulfonylaniline
CID 43562350

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-(3-aminophenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 81100613) is 2-(3-aminophenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-(3-aminophenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-(3-aminophenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is Nc1cccc(S(=O)(=O)N2CCC3(O)CCCCC3C2)c1.
What is the InChIKey of 2-(3-aminophenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is OMNVIMWGTWBUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c16-13-5-3-6-14(10-13)21(19,20)17-9-8-15(18)7-2-1-4-12(15)11-17/h3,5-6,10,12,18H,1-2,4,7-9,11,16H2.
What are the key properties of 2-(3-aminophenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-(3-aminophenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 310.42 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 81100613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).