N,N-dimethyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide

C12H18N2O4S2 — CID 110644417

IUPACN,N-dimethyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)CN(S(C)(=O)=O)CC2
InChIInChI=1S/C12H18N2O4S2/c1-13(2)20(17,18)12-5-4-10-6-7-14(19(3,15)16)9-11(10)8-12/h4-5,8H,6-7,9H2,1-3H3
InChIKeyCLLOEPSPKGOLRE-UHFFFAOYSA-N
MW318.42 g/mol
LogP0.25
Rot. Bonds3

About N,N-dimethyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide

N,N-dimethyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide (PubChem CID 110644417) has the molecular formula C12H18N2O4S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is N,N-dimethyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
PubChem CID110644417
Molecular FormulaC12H18N2O4S2
Molecular Weight318.42 g/mol
Exact Mass318.07
IUPAC NameN,N-dimethyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)CN(S(C)(=O)=O)CC2
InChIInChI=1S/C12H18N2O4S2/c1-13(2)20(17,18)12-5-4-10-6-7-14(19(3,15)16)9-11(10)8-12/h4-5,8H,6-7,9H2,1-3H3
InChIKeyCLLOEPSPKGOLRE-UHFFFAOYSA-N
XLogP0.25
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-N,2-N-dimethyl-3,4-dihydro-1H-isoquinoline-2,7-disulfonamide
CID 110294126
2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine
CID 28707249
2-(cyclopropanecarbonyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644359
1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanamine
CID 82175784
1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanol
CID 82175792
2-(3,4-difluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644403
6-tert-butyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 58093793
2-N-methyl-3,4-dihydro-1H-isoquinoline-2,7-disulfonamide
CID 110632546
N,N-dimethyl-1-[(3R)-1-methylsulfonylpiperidine-3-carbonyl]-2,3-dihydroindole-5-sulfonamide
CID 95118968
7-deuterio-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 175981728
2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294128
3-chloro-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926060

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The IUPAC name of N,N-dimethyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide (CID 110644417) is N,N-dimethyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide.
What is the SMILES notation for N,N-dimethyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The canonical SMILES for N,N-dimethyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide is CN(C)S(=O)(=O)c1ccc2c(c1)CN(S(C)(=O)=O)CC2.
What is the InChIKey of N,N-dimethyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The InChIKey is CLLOEPSPKGOLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S2/c1-13(2)20(17,18)12-5-4-10-6-7-14(19(3,15)16)9-11(10)8-12/h4-5,8H,6-7,9H2,1-3H3.
What are the key properties of N,N-dimethyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
N,N-dimethyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide has a molecular weight of 318.42 g/mol, XLogP of 0.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 110644417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).