N-(3-methoxy-1H-1,2,4-triazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide

C12H15N5O3S — CID 83098085

IUPACN-(3-methoxy-1H-1,2,4-triazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESCOc1n[nH]c(NS(=O)(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C12H15N5O3S/c1-20-12-13-11(14-15-12)16-21(18,19)17-7-6-9-4-2-3-5-10(9)8-17/h2-5H,6-8H2,1H3,(H2,13,14,15,16)
InChIKeyCUWYWZQRCQMSSG-UHFFFAOYSA-N
MW309.35 g/mol
LogP0.53
Rot. Bonds4

About N-(3-methoxy-1H-1,2,4-triazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide

N-(3-methoxy-1H-1,2,4-triazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide (PubChem CID 83098085) has the molecular formula C12H15N5O3S and a molecular weight of 309.35 g/mol. Its IUPAC name is N-(3-methoxy-1H-1,2,4-triazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide.

Molecular Properties

Compound NameN-(3-methoxy-1H-1,2,4-triazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
PubChem CID83098085
Molecular FormulaC12H15N5O3S
Molecular Weight309.35 g/mol
Exact Mass309.09
IUPAC NameN-(3-methoxy-1H-1,2,4-triazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESCOc1n[nH]c(NS(=O)(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C12H15N5O3S/c1-20-12-13-11(14-15-12)16-21(18,19)17-7-6-9-4-2-3-5-10(9)8-17/h2-5H,6-8H2,1H3,(H2,13,14,15,16)
InChIKeyCUWYWZQRCQMSSG-UHFFFAOYSA-N
XLogP0.53
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(3-methoxy-1H-1,2,4-triazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide with MolForge

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Related Compounds

N-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 63823161
N-phenyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 10891526
N-[(2S)-3-methylbutan-2-yl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 30747014
N-[3-[(2-methoxyphenyl)sulfamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 25334936
2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 896528
2-(1H-pyrazol-5-ylsulfonyl)-3,4-dihydro-1H-isoquinoline
CID 102691582
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 61021543
N-[(2R)-1-aminopropan-2-yl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 104873267
2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-3-methoxypropanoic acid
CID 81086162
4-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methoxyphenyl]-2-methyl-1,3-thiazole
CID 20974298
N-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-(1H-pyrazol-5-yl)acetamide
CID 167861357
2-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 2059852

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxy-1H-1,2,4-triazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The IUPAC name of N-(3-methoxy-1H-1,2,4-triazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide (CID 83098085) is N-(3-methoxy-1H-1,2,4-triazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide.
What is the SMILES notation for N-(3-methoxy-1H-1,2,4-triazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The canonical SMILES for N-(3-methoxy-1H-1,2,4-triazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide is COc1n[nH]c(NS(=O)(=O)N2CCc3ccccc3C2)n1.
What is the InChIKey of N-(3-methoxy-1H-1,2,4-triazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The InChIKey is CUWYWZQRCQMSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3S/c1-20-12-13-11(14-15-12)16-21(18,19)17-7-6-9-4-2-3-5-10(9)8-17/h2-5H,6-8H2,1H3,(H2,13,14,15,16).
What are the key properties of N-(3-methoxy-1H-1,2,4-triazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
N-(3-methoxy-1H-1,2,4-triazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide has a molecular weight of 309.35 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxy-1H-1,2,4-triazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide is sourced from PubChem (CID 83098085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).