2-N-methyl-3,4-dihydro-1H-isoquinoline-2,7-disulfonamide

C10H15N3O4S2 — CID 110632546

IUPAC2-N-methyl-3,4-dihydro-1H-isoquinoline-2,7-disulfonamide
SMILESCNS(=O)(=O)N1CCc2ccc(S(N)(=O)=O)cc2C1
InChIInChI=1S/C10H15N3O4S2/c1-12-19(16,17)13-5-4-8-2-3-10(18(11,14)15)6-9(8)7-13/h2-3,6,12H,4-5,7H2,1H3,(H2,11,14,15)
InChIKeyGPZXUHSYNIQMIZ-UHFFFAOYSA-N
MW305.38 g/mol
LogP-0.84
Rot. Bonds3

About 2-N-methyl-3,4-dihydro-1H-isoquinoline-2,7-disulfonamide

2-N-methyl-3,4-dihydro-1H-isoquinoline-2,7-disulfonamide (PubChem CID 110632546) has the molecular formula C10H15N3O4S2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 2-N-methyl-3,4-dihydro-1H-isoquinoline-2,7-disulfonamide.

Molecular Properties

Compound Name2-N-methyl-3,4-dihydro-1H-isoquinoline-2,7-disulfonamide
PubChem CID110632546
Molecular FormulaC10H15N3O4S2
Molecular Weight305.38 g/mol
Exact Mass305.05
IUPAC Name2-N-methyl-3,4-dihydro-1H-isoquinoline-2,7-disulfonamide
SMILESCNS(=O)(=O)N1CCc2ccc(S(N)(=O)=O)cc2C1
InChIInChI=1S/C10H15N3O4S2/c1-12-19(16,17)13-5-4-8-2-3-10(18(11,14)15)6-9(8)7-13/h2-3,6,12H,4-5,7H2,1H3,(H2,11,14,15)
InChIKeyGPZXUHSYNIQMIZ-UHFFFAOYSA-N
XLogP-0.84
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 5-0.84
H-Bond Donors ≤ 52
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-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294128
2-(3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294148
2-[(4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294152
2-(4-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294139
7-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 162521919
N-butan-2-yl-7-sulfamoyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110632531
2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294064
2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294055
N,N-dimethyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644417
2-(4-fluoro-2-methylphenyl)sulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644342
2-(4-tert-butylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294078

Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-3,4-dihydro-1H-isoquinoline-2,7-disulfonamide?
The IUPAC name of 2-N-methyl-3,4-dihydro-1H-isoquinoline-2,7-disulfonamide (CID 110632546) is 2-N-methyl-3,4-dihydro-1H-isoquinoline-2,7-disulfonamide.
What is the SMILES notation for 2-N-methyl-3,4-dihydro-1H-isoquinoline-2,7-disulfonamide?
The canonical SMILES for 2-N-methyl-3,4-dihydro-1H-isoquinoline-2,7-disulfonamide is CNS(=O)(=O)N1CCc2ccc(S(N)(=O)=O)cc2C1.
What is the InChIKey of 2-N-methyl-3,4-dihydro-1H-isoquinoline-2,7-disulfonamide?
The InChIKey is GPZXUHSYNIQMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4S2/c1-12-19(16,17)13-5-4-8-2-3-10(18(11,14)15)6-9(8)7-13/h2-3,6,12H,4-5,7H2,1H3,(H2,11,14,15).
What are the key properties of 2-N-methyl-3,4-dihydro-1H-isoquinoline-2,7-disulfonamide?
2-N-methyl-3,4-dihydro-1H-isoquinoline-2,7-disulfonamide has a molecular weight of 305.38 g/mol, XLogP of -0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-3,4-dihydro-1H-isoquinoline-2,7-disulfonamide is sourced from PubChem (CID 110632546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).