N-(2,3-dihydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide

C13H20N2O4S — CID 66169504

IUPACN-(2,3-dihydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESCC(O)(CO)CNS(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C13H20N2O4S/c1-13(17,10-16)9-14-20(18,19)15-7-6-11-4-2-3-5-12(11)8-15/h2-5,14,16-17H,6-10H2,1H3
InChIKeyRZPJCRUSEJPQQO-UHFFFAOYSA-N
MW300.38 g/mol
LogP-0.38
Rot. Bonds5

About N-(2,3-dihydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide

N-(2,3-dihydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide (PubChem CID 66169504) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is N-(2,3-dihydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide.

Molecular Properties

Compound NameN-(2,3-dihydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
PubChem CID66169504
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC NameN-(2,3-dihydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESCC(O)(CO)CNS(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C13H20N2O4S/c1-13(17,10-16)9-14-20(18,19)15-7-6-11-4-2-3-5-12(11)8-15/h2-5,14,16-17H,6-10H2,1H3
InChIKeyRZPJCRUSEJPQQO-UHFFFAOYSA-N
XLogP-0.38
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2,2-dimethylpropanoic acid
CID 115427470
N-(2,3-dihydroxy-2-methylpropyl)pyrrolidine-1-sulfonamide
CID 66171400
N-(1-hydroxy-3-methylpentan-3-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 106169962
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2-methylpropanoic acid
CID 62675363
2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 896528
N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 31701157
N-[(2R)-1-aminopropan-2-yl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 104873267
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-[[(3R)-1-methylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 95204803
1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-propylurea
CID 134112214
N-(2-amino-2-cyclopropylethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 115301347

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The IUPAC name of N-(2,3-dihydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide (CID 66169504) is N-(2,3-dihydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide.
What is the SMILES notation for N-(2,3-dihydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The canonical SMILES for N-(2,3-dihydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide is CC(O)(CO)CNS(=O)(=O)N1CCc2ccccc2C1.
What is the InChIKey of N-(2,3-dihydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The InChIKey is RZPJCRUSEJPQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-13(17,10-16)9-14-20(18,19)15-7-6-11-4-2-3-5-12(11)8-15/h2-5,14,16-17H,6-10H2,1H3.
What are the key properties of N-(2,3-dihydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
N-(2,3-dihydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide has a molecular weight of 300.38 g/mol, XLogP of -0.38, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide is sourced from PubChem (CID 66169504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).