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

C14H18N2O4S — CID 122447407

IUPAC6-(cyclopropylmethylsulfonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESO=C(O)N1CCc2cc(NS(=O)(=O)CC3CC3)ccc2C1
InChIInChI=1S/C14H18N2O4S/c17-14(18)16-6-5-11-7-13(4-3-12(11)8-16)15-21(19,20)9-10-1-2-10/h3-4,7,10,15H,1-2,5-6,8-9H2,(H,17,18)
InChIKeySQQZNOBVFBJOJN-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.87
Rot. Bonds4

About 6-(cyclopropylmethylsulfonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

6-(cyclopropylmethylsulfonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 122447407) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 6-(cyclopropylmethylsulfonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name6-(cyclopropylmethylsulfonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID122447407
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name6-(cyclopropylmethylsulfonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESO=C(O)N1CCc2cc(NS(=O)(=O)CC3CC3)ccc2C1
InChIInChI=1S/C14H18N2O4S/c17-14(18)16-6-5-11-7-13(4-3-12(11)8-16)15-21(19,20)9-10-1-2-10/h3-4,7,10,15H,1-2,5-6,8-9H2,(H,17,18)
InChIKeySQQZNOBVFBJOJN-UHFFFAOYSA-N
XLogP1.87
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-(pyridin-2-ylsulfonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 122447420
4-[2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]ethyl]piperidine-1-carboxylic acid
CID 141217664
6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 118007702
6-[cyclopropyl(methylsulfonyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 122447406
N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 16944208
5-(cyclohexylmethylsulfonylamino)-2-methylbenzoic acid
CID 63653860
1-(3-chlorophenyl)-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide
CID 16944254
N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5-methylthiophene-2-sulfonamide
CID 16944214
N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propane-2-sulfonamide
CID 16944218
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(4-fluorophenyl)methanesulfonamide
CID 16944328
6-[(2,3,4-trifluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 140590675
3-[4-(cyclopropylmethylsulfonylamino)phenyl]prop-2-enoic acid
CID 77052404

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropylmethylsulfonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 6-(cyclopropylmethylsulfonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 122447407) is 6-(cyclopropylmethylsulfonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 6-(cyclopropylmethylsulfonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 6-(cyclopropylmethylsulfonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is O=C(O)N1CCc2cc(NS(=O)(=O)CC3CC3)ccc2C1.
What is the InChIKey of 6-(cyclopropylmethylsulfonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is SQQZNOBVFBJOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c17-14(18)16-6-5-11-7-13(4-3-12(11)8-16)15-21(19,20)9-10-1-2-10/h3-4,7,10,15H,1-2,5-6,8-9H2,(H,17,18).
What are the key properties of 6-(cyclopropylmethylsulfonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
6-(cyclopropylmethylsulfonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 310.38 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropylmethylsulfonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 122447407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).