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

C11H17N3O4S2 — CID 110294126

IUPAC2-N,2-N-dimethyl-3,4-dihydro-1H-isoquinoline-2,7-disulfonamide
SMILESCN(C)S(=O)(=O)N1CCc2ccc(S(N)(=O)=O)cc2C1
InChIInChI=1S/C11H17N3O4S2/c1-13(2)20(17,18)14-6-5-9-3-4-11(19(12,15)16)7-10(9)8-14/h3-4,7H,5-6,8H2,1-2H3,(H2,12,15,16)
InChIKeyUGZKZFAZBWWJCI-UHFFFAOYSA-N
MW319.41 g/mol
LogP-0.50
Rot. Bonds3

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

2-N,2-N-dimethyl-3,4-dihydro-1H-isoquinoline-2,7-disulfonamide (PubChem CID 110294126) has the molecular formula C11H17N3O4S2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 2-N,2-N-dimethyl-3,4-dihydro-1H-isoquinoline-2,7-disulfonamide.

Molecular Properties

Compound Name2-N,2-N-dimethyl-3,4-dihydro-1H-isoquinoline-2,7-disulfonamide
PubChem CID110294126
Molecular FormulaC11H17N3O4S2
Molecular Weight319.41 g/mol
Exact Mass319.07
IUPAC Name2-N,2-N-dimethyl-3,4-dihydro-1H-isoquinoline-2,7-disulfonamide
SMILESCN(C)S(=O)(=O)N1CCc2ccc(S(N)(=O)=O)cc2C1
InChIInChI=1S/C11H17N3O4S2/c1-13(2)20(17,18)14-6-5-9-3-4-11(19(12,15)16)7-10(9)8-14/h3-4,7H,5-6,8H2,1-2H3,(H2,12,15,16)
InChIKeyUGZKZFAZBWWJCI-UHFFFAOYSA-N
XLogP-0.50
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-N-methyl-3,4-dihydro-1H-isoquinoline-2,7-disulfonamide
CID 110632546
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
N,N-dimethyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644417
2-[(4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294152
6-bromo-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 86819533
2-(4-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294139
2-tert-butyl-N,N-dimethyl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfonamide
CID 134595685
7-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 162521919
N,N-dimethyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-sulfonamide
CID 35321093
2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294064
2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294055

Frequently Asked Questions

What is the IUPAC name of 2-N,2-N-dimethyl-3,4-dihydro-1H-isoquinoline-2,7-disulfonamide?
The IUPAC name of 2-N,2-N-dimethyl-3,4-dihydro-1H-isoquinoline-2,7-disulfonamide (CID 110294126) is 2-N,2-N-dimethyl-3,4-dihydro-1H-isoquinoline-2,7-disulfonamide.
What is the SMILES notation for 2-N,2-N-dimethyl-3,4-dihydro-1H-isoquinoline-2,7-disulfonamide?
The canonical SMILES for 2-N,2-N-dimethyl-3,4-dihydro-1H-isoquinoline-2,7-disulfonamide is CN(C)S(=O)(=O)N1CCc2ccc(S(N)(=O)=O)cc2C1.
What is the InChIKey of 2-N,2-N-dimethyl-3,4-dihydro-1H-isoquinoline-2,7-disulfonamide?
The InChIKey is UGZKZFAZBWWJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S2/c1-13(2)20(17,18)14-6-5-9-3-4-11(19(12,15)16)7-10(9)8-14/h3-4,7H,5-6,8H2,1-2H3,(H2,12,15,16).
What are the key properties of 2-N,2-N-dimethyl-3,4-dihydro-1H-isoquinoline-2,7-disulfonamide?
2-N,2-N-dimethyl-3,4-dihydro-1H-isoquinoline-2,7-disulfonamide has a molecular weight of 319.41 g/mol, XLogP of -0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N-dimethyl-3,4-dihydro-1H-isoquinoline-2,7-disulfonamide is sourced from PubChem (CID 110294126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).