2-(5-methylpyridine-3-carbonyl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-6-sulfonamide

C21H20N4O3S — CID 70746508

IUPAC2-(5-methylpyridine-3-carbonyl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-6-sulfonamide
SMILESCc1cncc(C(=O)N2CCc3cc(S(=O)(=O)Nc4cccnc4)ccc3C2)c1
InChIInChI=1S/C21H20N4O3S/c1-15-9-18(12-23-11-15)21(26)25-8-6-16-10-20(5-4-17(16)14-25)29(27,28)24-19-3-2-7-22-13-19/h2-5,7,9-13,24H,6,8,14H2,1H3
InChIKeyJHZGRHKMBDOWKU-UHFFFAOYSA-N
MW408.48 g/mol
LogP2.78
Rot. Bonds4

About 2-(5-methylpyridine-3-carbonyl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-6-sulfonamide

2-(5-methylpyridine-3-carbonyl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-6-sulfonamide (PubChem CID 70746508) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 2-(5-methylpyridine-3-carbonyl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-6-sulfonamide.

Molecular Properties

Compound Name2-(5-methylpyridine-3-carbonyl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-6-sulfonamide
PubChem CID70746508
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name2-(5-methylpyridine-3-carbonyl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-6-sulfonamide
SMILESCc1cncc(C(=O)N2CCc3cc(S(=O)(=O)Nc4cccnc4)ccc3C2)c1
InChIInChI=1S/C21H20N4O3S/c1-15-9-18(12-23-11-15)21(26)25-8-6-16-10-20(5-4-17(16)14-25)29(27,28)24-19-3-2-7-22-13-19/h2-5,7,9-13,24H,6,8,14H2,1H3
InChIKeyJHZGRHKMBDOWKU-UHFFFAOYSA-N
XLogP2.78
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methylpyridine-3-carbonyl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The IUPAC name of 2-(5-methylpyridine-3-carbonyl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-6-sulfonamide (CID 70746508) is 2-(5-methylpyridine-3-carbonyl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-6-sulfonamide.
What is the SMILES notation for 2-(5-methylpyridine-3-carbonyl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The canonical SMILES for 2-(5-methylpyridine-3-carbonyl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-6-sulfonamide is Cc1cncc(C(=O)N2CCc3cc(S(=O)(=O)Nc4cccnc4)ccc3C2)c1.
What is the InChIKey of 2-(5-methylpyridine-3-carbonyl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The InChIKey is JHZGRHKMBDOWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-15-9-18(12-23-11-15)21(26)25-8-6-16-10-20(5-4-17(16)14-25)29(27,28)24-19-3-2-7-22-13-19/h2-5,7,9-13,24H,6,8,14H2,1H3.
What are the key properties of 2-(5-methylpyridine-3-carbonyl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
2-(5-methylpyridine-3-carbonyl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-6-sulfonamide has a molecular weight of 408.48 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylpyridine-3-carbonyl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-6-sulfonamide is sourced from PubChem (CID 70746508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).