4-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]butanoic acid

C14H19NO5S — CID 146092738

IUPAC4-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]butanoic acid
SMILESCOc1ccc2c(c1)CN(S(=O)(=O)CCCC(=O)O)CC2
InChIInChI=1S/C14H19NO5S/c1-20-13-5-4-11-6-7-15(10-12(11)9-13)21(18,19)8-2-3-14(16)17/h4-5,9H,2-3,6-8,10H2,1H3,(H,16,17)
InChIKeyJRSAZKYDDGEECO-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.25
Rot. Bonds6

About 4-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]butanoic acid

4-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]butanoic acid (PubChem CID 146092738) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]butanoic acid.

Molecular Properties

Compound Name4-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]butanoic acid
PubChem CID146092738
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name4-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]butanoic acid
SMILESCOc1ccc2c(c1)CN(S(=O)(=O)CCCC(=O)O)CC2
InChIInChI=1S/C14H19NO5S/c1-20-13-5-4-11-6-7-15(10-12(11)9-13)21(18,19)8-2-3-14(16)17/h4-5,9H,2-3,6-8,10H2,1H3,(H,16,17)
InChIKeyJRSAZKYDDGEECO-UHFFFAOYSA-N
XLogP1.25
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]butanoic acid with MolForge

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Related Compounds

4-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)amino]butanoic acid
CID 122022714
N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-3-methoxybenzamide
CID 7601105
methyl N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamate
CID 16931048
2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 18759834
2-(3-methoxypropylsulfonyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997430
N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2-(4-methoxyphenoxy)acetamide
CID 16826988
1-butylsulfonyl-5-methoxy-2,3-dihydroindole
CID 110714111
2-(2-methoxyethylsulfonyl)-7-propan-2-yl-3,4-dihydro-1H-isoquinoline
CID 110307849
4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylsulfonyl)butanoic acid
CID 61219341
4-[(5-methoxy-2,3-dihydroindole-1-carbonyl)amino]butanoic acid
CID 122021374
3-(4-methoxyphenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)propanamide
CID 16929997
2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N,N-dimethylacetamide
CID 99782007

Frequently Asked Questions

What is the IUPAC name of 4-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]butanoic acid?
The IUPAC name of 4-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]butanoic acid (CID 146092738) is 4-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]butanoic acid.
What is the SMILES notation for 4-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]butanoic acid?
The canonical SMILES for 4-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]butanoic acid is COc1ccc2c(c1)CN(S(=O)(=O)CCCC(=O)O)CC2.
What is the InChIKey of 4-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]butanoic acid?
The InChIKey is JRSAZKYDDGEECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-20-13-5-4-11-6-7-15(10-12(11)9-13)21(18,19)8-2-3-14(16)17/h4-5,9H,2-3,6-8,10H2,1H3,(H,16,17).
What are the key properties of 4-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]butanoic acid?
4-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]butanoic acid has a molecular weight of 313.38 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]butanoic acid is sourced from PubChem (CID 146092738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).