2-[3-(benzenesulfonamido)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C19H20N2O5S — CID 120521015

IUPAC2-[3-(benzenesulfonamido)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESO=C(O)C1c2ccccc2CCN1C(=O)CCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H20N2O5S/c22-17(10-12-20-27(25,26)15-7-2-1-3-8-15)21-13-11-14-6-4-5-9-16(14)18(21)19(23)24/h1-9,18,20H,10-13H2,(H,23,24)
InChIKeyPACKRYIDQXGJJG-UHFFFAOYSA-N
MW388.45 g/mol
LogP1.57
Rot. Bonds6

About 2-[3-(benzenesulfonamido)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

2-[3-(benzenesulfonamido)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 120521015) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is 2-[3-(benzenesulfonamido)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-(benzenesulfonamido)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID120521015
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Name2-[3-(benzenesulfonamido)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESO=C(O)C1c2ccccc2CCN1C(=O)CCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H20N2O5S/c22-17(10-12-20-27(25,26)15-7-2-1-3-8-15)21-13-11-14-6-4-5-9-16(14)18(21)19(23)24/h1-9,18,20H,10-13H2,(H,23,24)
InChIKeyPACKRYIDQXGJJG-UHFFFAOYSA-N
XLogP1.57
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[3-(benzenesulfonamido)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid with MolForge

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Related Compounds

(1S)-2-pent-4-enoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 94547374
2-(6-acetamidohexanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212862
(2R,3R)-1-[3-(benzenesulfonamido)propanoyl]-2-methylpiperidine-3-carboxylic acid
CID 122114835
2-(3-phenylmethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212572
2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212536
2-[3-(2-methoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212944
(1R)-2-(3-thiophen-3-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 97234069
2-[2-(2-phenylethoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212828
2-(4-thiophen-2-ylbutanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212513
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzenesulfonamide
CID 35391328
2-(3-aminopropylcarbamoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 62274870
2-[2-(2-phenoxyethoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212541

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzenesulfonamido)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-[3-(benzenesulfonamido)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 120521015) is 2-[3-(benzenesulfonamido)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-[3-(benzenesulfonamido)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-[3-(benzenesulfonamido)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is O=C(O)C1c2ccccc2CCN1C(=O)CCNS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[3-(benzenesulfonamido)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is PACKRYIDQXGJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S/c22-17(10-12-20-27(25,26)15-7-2-1-3-8-15)21-13-11-14-6-4-5-9-16(14)18(21)19(23)24/h1-9,18,20H,10-13H2,(H,23,24).
What are the key properties of 2-[3-(benzenesulfonamido)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-[3-(benzenesulfonamido)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 388.45 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzenesulfonamido)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 120521015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).