N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propane-1-sulfonamide

C15H24N2O3S — CID 111439886

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C15H24N2O3S/c1-2-9-21(19,20)16-10-15(18)12-17-8-7-13-5-3-4-6-14(13)11-17/h3-6,15-16,18H,2,7-12H2,1H3
InChIKeyZBBYYRDMDBOCCP-UHFFFAOYSA-N
MW312.44 g/mol
LogP0.74
Rot. Bonds7

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propane-1-sulfonamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propane-1-sulfonamide (PubChem CID 111439886) has the molecular formula C15H24N2O3S and a molecular weight of 312.44 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propane-1-sulfonamide
PubChem CID111439886
Molecular FormulaC15H24N2O3S
Molecular Weight312.44 g/mol
Exact Mass312.15
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C15H24N2O3S/c1-2-9-21(19,20)16-10-15(18)12-17-8-7-13-5-3-4-6-14(13)11-17/h3-6,15-16,18H,2,7-12H2,1H3
InChIKeyZBBYYRDMDBOCCP-UHFFFAOYSA-N
XLogP0.74
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(cyclopropylamino)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 43165764
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;sulfane
CID 162003399
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 39238520
3-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-phenylpropanal
CID 134334488
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-phenoxyacetamide
CID 90328743
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]ethanesulfonamide
CID 94060161
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methylpiperazin-2-one
CID 76684826
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydroindole-1-carboxamide
CID 142428204
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-methoxyphenoxy)acetamide
CID 90328740
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide;sulfane
CID 157197440
N-[(2R)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]naphthalene-1-sulfonamide
CID 10287270
(3Z)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyliminohexa-3,5-dienamide
CID 126546457

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propane-1-sulfonamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propane-1-sulfonamide (CID 111439886) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propane-1-sulfonamide is CCCS(=O)(=O)NCC(O)CN1CCc2ccccc2C1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propane-1-sulfonamide?
The InChIKey is ZBBYYRDMDBOCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3S/c1-2-9-21(19,20)16-10-15(18)12-17-8-7-13-5-3-4-6-14(13)11-17/h3-6,15-16,18H,2,7-12H2,1H3.
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propane-1-sulfonamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propane-1-sulfonamide has a molecular weight of 312.44 g/mol, XLogP of 0.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propane-1-sulfonamide is sourced from PubChem (CID 111439886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).