1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-propylurea

C13H19N3O3S — CID 134112214

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-propylurea
SMILESCCCNC(=O)NS(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C13H19N3O3S/c1-2-8-14-13(17)15-20(18,19)16-9-7-11-5-3-4-6-12(11)10-16/h3-6H,2,7-10H2,1H3,(H2,14,15,17)
InChIKeyUVJXKUZNHPJKEP-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.00
Rot. Bonds4

About 1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-propylurea

1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-propylurea (PubChem CID 134112214) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-propylurea.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-propylurea
PubChem CID134112214
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-propylurea
SMILESCCCNC(=O)NS(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C13H19N3O3S/c1-2-8-14-13(17)15-20(18,19)16-9-7-11-5-3-4-6-12(11)10-16/h3-6H,2,7-10H2,1H3,(H2,14,15,17)
InChIKeyUVJXKUZNHPJKEP-UHFFFAOYSA-N
XLogP1.00
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-propylbenzamide
CID 32736672
2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 896528
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2,2-dimethylpropanoic acid
CID 115427470
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2-methylpropanoic acid
CID 62675363
N-[(2R)-1-aminopropan-2-yl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 104873267
N-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-(1H-pyrazol-5-yl)acetamide
CID 167861357
N-(1-hydroxy-3-methylpentan-3-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 106169962
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-butyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 26590878
N'-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzohydrazide
CID 71936989
2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-3-methoxypropanoic acid
CID 81086162

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-propylurea?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-propylurea (CID 134112214) is 1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-propylurea.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-propylurea?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-propylurea is CCCNC(=O)NS(=O)(=O)N1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-propylurea?
The InChIKey is UVJXKUZNHPJKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-2-8-14-13(17)15-20(18,19)16-9-7-11-5-3-4-6-12(11)10-16/h3-6H,2,7-10H2,1H3,(H2,14,15,17).
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-propylurea?
1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-propylurea has a molecular weight of 297.38 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-propylurea is sourced from PubChem (CID 134112214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).