2-(2,2-dimethylpropanoyl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide

C19H23N3O3S — CID 70761395

IUPAC2-(2,2-dimethylpropanoyl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCC(C)(C)C(=O)N1CCc2ccc(S(=O)(=O)Nc3cccnc3)cc2C1
InChIInChI=1S/C19H23N3O3S/c1-19(2,3)18(23)22-10-8-14-6-7-17(11-15(14)13-22)26(24,25)21-16-5-4-9-20-12-16/h4-7,9,11-12,21H,8,10,13H2,1-3H3
InChIKeyFOJOAKILUQDRQZ-UHFFFAOYSA-N
MW373.48 g/mol
LogP2.81
Rot. Bonds3

About 2-(2,2-dimethylpropanoyl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide

2-(2,2-dimethylpropanoyl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide (PubChem CID 70761395) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoyl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

Molecular Properties

Compound Name2-(2,2-dimethylpropanoyl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
PubChem CID70761395
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Name2-(2,2-dimethylpropanoyl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCC(C)(C)C(=O)N1CCc2ccc(S(=O)(=O)Nc3cccnc3)cc2C1
InChIInChI=1S/C19H23N3O3S/c1-19(2,3)18(23)22-10-8-14-6-7-17(11-15(14)13-22)26(24,25)21-16-5-4-9-20-12-16/h4-7,9,11-12,21H,8,10,13H2,1-3H3
InChIKeyFOJOAKILUQDRQZ-UHFFFAOYSA-N
XLogP2.81
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropanoyl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The IUPAC name of 2-(2,2-dimethylpropanoyl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide (CID 70761395) is 2-(2,2-dimethylpropanoyl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide.
What is the SMILES notation for 2-(2,2-dimethylpropanoyl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The canonical SMILES for 2-(2,2-dimethylpropanoyl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide is CC(C)(C)C(=O)N1CCc2ccc(S(=O)(=O)Nc3cccnc3)cc2C1.
What is the InChIKey of 2-(2,2-dimethylpropanoyl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The InChIKey is FOJOAKILUQDRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-19(2,3)18(23)22-10-8-14-6-7-17(11-15(14)13-22)26(24,25)21-16-5-4-9-20-12-16/h4-7,9,11-12,21H,8,10,13H2,1-3H3.
What are the key properties of 2-(2,2-dimethylpropanoyl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
2-(2,2-dimethylpropanoyl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide has a molecular weight of 373.48 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropanoyl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 70761395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).