2-(cyclopropylsulfamoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C13H16N2O4S — CID 114805857

IUPAC2-(cyclopropylsulfamoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESO=C(O)C1c2ccccc2CCN1S(=O)(=O)NC1CC1
InChIInChI=1S/C13H16N2O4S/c16-13(17)12-11-4-2-1-3-9(11)7-8-15(12)20(18,19)14-10-5-6-10/h1-4,10,12,14H,5-8H2,(H,16,17)
InChIKeyIEGFALAMNFBXSH-UHFFFAOYSA-N
MW296.35 g/mol
LogP0.67
Rot. Bonds4

About 2-(cyclopropylsulfamoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

2-(cyclopropylsulfamoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 114805857) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 2-(cyclopropylsulfamoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-(cyclopropylsulfamoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID114805857
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name2-(cyclopropylsulfamoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESO=C(O)C1c2ccccc2CCN1S(=O)(=O)NC1CC1
InChIInChI=1S/C13H16N2O4S/c16-13(17)12-11-4-2-1-3-9(11)7-8-15(12)20(18,19)14-10-5-6-10/h1-4,10,12,14H,5-8H2,(H,16,17)
InChIKeyIEGFALAMNFBXSH-UHFFFAOYSA-N
XLogP0.67
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-prop-2-enylsulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 79673378
2-(3-methylbutylsulfonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 63858200
2-(4-methylcyclohexyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 64747377
2-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 63934827
2-(1-cyclopropylethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 65067131
2-(1,2,3,4-tetrahydronaphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212817
2-acetyl-N-cyclopropyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 53014903
2-[3-(benzenesulfonamido)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 120521015
2-(tricyclo[3.2.1.02,4]octane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 75497707
ethyl 2-sulfamoyl-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 14787908
(1R)-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 58955005
2-(oxan-3-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 65067134

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylsulfamoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-(cyclopropylsulfamoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 114805857) is 2-(cyclopropylsulfamoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-(cyclopropylsulfamoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-(cyclopropylsulfamoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is O=C(O)C1c2ccccc2CCN1S(=O)(=O)NC1CC1.
What is the InChIKey of 2-(cyclopropylsulfamoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is IEGFALAMNFBXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c16-13(17)12-11-4-2-1-3-9(11)7-8-15(12)20(18,19)14-10-5-6-10/h1-4,10,12,14H,5-8H2,(H,16,17).
What are the key properties of 2-(cyclopropylsulfamoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-(cyclopropylsulfamoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 296.35 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylsulfamoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 114805857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).