N-(azetidin-3-yl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide

C13H19N3O2S — CID 66186857

IUPACN-(azetidin-3-yl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESCN(C1CNC1)S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C13H19N3O2S/c1-15(13-8-14-9-13)19(17,18)16-7-6-11-4-2-3-5-12(11)10-16/h2-5,13-14H,6-10H2,1H3
InChIKeyNRQGOAKWZFRPFR-UHFFFAOYSA-N
MW281.38 g/mol
LogP0.19
Rot. Bonds3

About N-(azetidin-3-yl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide

N-(azetidin-3-yl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide (PubChem CID 66186857) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is N-(azetidin-3-yl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide.

Molecular Properties

Compound NameN-(azetidin-3-yl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
PubChem CID66186857
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC NameN-(azetidin-3-yl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESCN(C1CNC1)S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C13H19N3O2S/c1-15(13-8-14-9-13)19(17,18)16-7-6-11-4-2-3-5-12(11)10-16/h2-5,13-14H,6-10H2,1H3
InChIKeyNRQGOAKWZFRPFR-UHFFFAOYSA-N
XLogP0.19
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-N-pyrrolidin-3-yl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 63298216
N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 43049567
N-piperidin-4-yl-N-propyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 119993621
N-methyl-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 53499305
2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 896528
2-pyrrolidin-3-ylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 65419388
N-cyclobutyl-N-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 102675892
2-(2-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 119969655
N-(2-hydroxypropyl)-N-phenyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 136525184
N-butyl-N-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 61448473
N-[1-(2,4-dichlorophenyl)ethyl]-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 55598828
2-(1H-pyrazol-5-ylsulfonyl)-3,4-dihydro-1H-isoquinoline
CID 102691582

Frequently Asked Questions

What is the IUPAC name of N-(azetidin-3-yl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The IUPAC name of N-(azetidin-3-yl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide (CID 66186857) is N-(azetidin-3-yl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide.
What is the SMILES notation for N-(azetidin-3-yl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The canonical SMILES for N-(azetidin-3-yl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide is CN(C1CNC1)S(=O)(=O)N1CCc2ccccc2C1.
What is the InChIKey of N-(azetidin-3-yl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The InChIKey is NRQGOAKWZFRPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-15(13-8-14-9-13)19(17,18)16-7-6-11-4-2-3-5-12(11)10-16/h2-5,13-14H,6-10H2,1H3.
What are the key properties of N-(azetidin-3-yl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
N-(azetidin-3-yl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide has a molecular weight of 281.38 g/mol, XLogP of 0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azetidin-3-yl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide is sourced from PubChem (CID 66186857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).