N-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)-4-methoxybenzenesulfonamide

C16H20N2O3S — CID 71555369

IUPACN-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NN2CCC3C=CC=CC3C2)cc1
InChIInChI=1S/C16H20N2O3S/c1-21-15-6-8-16(9-7-15)22(19,20)17-18-11-10-13-4-2-3-5-14(13)12-18/h2-9,13-14,17H,10-12H2,1H3
InChIKeyLKGAWDMQHRJAEA-UHFFFAOYSA-N
MW320.41 g/mol
LogP1.95
Rot. Bonds4

About N-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)-4-methoxybenzenesulfonamide

N-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)-4-methoxybenzenesulfonamide (PubChem CID 71555369) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is N-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)-4-methoxybenzenesulfonamide
PubChem CID71555369
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC NameN-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NN2CCC3C=CC=CC3C2)cc1
InChIInChI=1S/C16H20N2O3S/c1-21-15-6-8-16(9-7-15)22(19,20)17-18-11-10-13-4-2-3-5-14(13)12-18/h2-9,13-14,17H,10-12H2,1H3
InChIKeyLKGAWDMQHRJAEA-UHFFFAOYSA-N
XLogP1.95
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-N-[(1S,2S)-2-[(4-methoxyphenyl)sulfonylamino]cyclohexyl]benzenesulfonamide
CID 101075407
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 78913202
(2R,5R)-1,4-bis[(4-methoxyphenyl)sulfonyl]-2,5-dimethylpiperazine
CID 1294264
4-methoxy-N-[3-[(4-methoxyphenyl)sulfonylamino]propyl]benzenesulfonamide
CID 2164945
N-[(1-acetylpiperidin-4-yl)methyl]-4-methoxybenzenesulfonamide
CID 110736220
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 737721
3-[(4-methoxyphenyl)sulfonylamino]azetidine-1-carboxamide
CID 146023038
N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methoxybenzenesulfonamide
CID 50823745
4-methoxy-N-[3-(2-oxocyclobutyl)propyl]benzenesulfonamide
CID 101413144
[2-[(4-methoxyphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinolin-5-yl] 4-methoxybenzenesulfonate
CID 138504187
N,N-diethyl-1-[(4-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyridine-5-carboxamide
CID 11639227
4-chloro-1-(4-methoxyphenyl)sulfonyl-3-methylpiperidine
CID 114683611

Frequently Asked Questions

What is the IUPAC name of N-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)-4-methoxybenzenesulfonamide?
The IUPAC name of N-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)-4-methoxybenzenesulfonamide (CID 71555369) is N-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)-4-methoxybenzenesulfonamide?
The canonical SMILES for N-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NN2CCC3C=CC=CC3C2)cc1.
What is the InChIKey of N-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)-4-methoxybenzenesulfonamide?
The InChIKey is LKGAWDMQHRJAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-21-15-6-8-16(9-7-15)22(19,20)17-18-11-10-13-4-2-3-5-14(13)12-18/h2-9,13-14,17H,10-12H2,1H3.
What are the key properties of N-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)-4-methoxybenzenesulfonamide?
N-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)-4-methoxybenzenesulfonamide has a molecular weight of 320.41 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)-4-methoxybenzenesulfonamide is sourced from PubChem (CID 71555369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).