N-(oxolan-2-ylmethyl)-2-propanoyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide

C17H24N2O4S — CID 70718125

IUPACN-(oxolan-2-ylmethyl)-2-propanoyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide
SMILESCCC(=O)N1CCc2cc(S(=O)(=O)NCC3CCCO3)ccc2C1
InChIInChI=1S/C17H24N2O4S/c1-2-17(20)19-8-7-13-10-16(6-5-14(13)12-19)24(21,22)18-11-15-4-3-9-23-15/h5-6,10,15,18H,2-4,7-9,11-12H2,1H3
InChIKeyWFBNZZZGACCOFG-UHFFFAOYSA-N
MW352.46 g/mol
LogP1.44
Rot. Bonds5

About N-(oxolan-2-ylmethyl)-2-propanoyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide

N-(oxolan-2-ylmethyl)-2-propanoyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide (PubChem CID 70718125) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-2-propanoyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-2-propanoyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide
PubChem CID70718125
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC NameN-(oxolan-2-ylmethyl)-2-propanoyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide
SMILESCCC(=O)N1CCc2cc(S(=O)(=O)NCC3CCCO3)ccc2C1
InChIInChI=1S/C17H24N2O4S/c1-2-17(20)19-8-7-13-10-16(6-5-14(13)12-19)24(21,22)18-11-15-4-3-9-23-15/h5-6,10,15,18H,2-4,7-9,11-12H2,1H3
InChIKeyWFBNZZZGACCOFG-UHFFFAOYSA-N
XLogP1.44
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methyl-1H-pyrrole-2-carbonyl)-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 70777660
1-(cyclopropanecarbonyl)-N-(oxolan-2-ylmethyl)-2,3-dihydroindole-5-sulfonamide
CID 15996296
4-oxo-4-[5-(oxolan-2-ylmethylsulfamoyl)-2,3-dihydroindol-1-yl]butanoic acid
CID 20864301
1-(cyclobutanecarbonyl)-N-(oxolan-2-ylmethyl)-2,3-dihydroindole-5-sulfonamide
CID 122174957
2-methyl-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid
CID 43081600
4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 796841
1-(4-methylbenzoyl)-N-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 29148959
2-(ethylamino)-5-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 99988830
2-(ethylamino)-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid
CID 133167657
4-N,4-N-dimethyl-1-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide
CID 25040936
4-acetyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3401907
2-methyl-5-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 2987091

Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-2-propanoyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The IUPAC name of N-(oxolan-2-ylmethyl)-2-propanoyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide (CID 70718125) is N-(oxolan-2-ylmethyl)-2-propanoyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-2-propanoyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The canonical SMILES for N-(oxolan-2-ylmethyl)-2-propanoyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide is CCC(=O)N1CCc2cc(S(=O)(=O)NCC3CCCO3)ccc2C1.
What is the InChIKey of N-(oxolan-2-ylmethyl)-2-propanoyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The InChIKey is WFBNZZZGACCOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-2-17(20)19-8-7-13-10-16(6-5-14(13)12-19)24(21,22)18-11-15-4-3-9-23-15/h5-6,10,15,18H,2-4,7-9,11-12H2,1H3.
What are the key properties of N-(oxolan-2-ylmethyl)-2-propanoyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
N-(oxolan-2-ylmethyl)-2-propanoyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide has a molecular weight of 352.46 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-2-propanoyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide is sourced from PubChem (CID 70718125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).