N-[(5-methylfuran-2-yl)methyl]-2-(pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide

C21H21N3O4S — CID 70780303

IUPACN-[(5-methylfuran-2-yl)methyl]-2-(pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCc1ccc(CNS(=O)(=O)c2ccc3c(c2)CN(C(=O)c2cccnc2)CC3)o1
InChIInChI=1S/C21H21N3O4S/c1-15-4-6-19(28-15)13-23-29(26,27)20-7-5-16-8-10-24(14-18(16)11-20)21(25)17-3-2-9-22-12-17/h2-7,9,11-12,23H,8,10,13-14H2,1H3
InChIKeyDFBODKQHDVGXHY-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.66
Rot. Bonds5

About N-[(5-methylfuran-2-yl)methyl]-2-(pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide

N-[(5-methylfuran-2-yl)methyl]-2-(pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide (PubChem CID 70780303) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is N-[(5-methylfuran-2-yl)methyl]-2-(pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

Molecular Properties

Compound NameN-[(5-methylfuran-2-yl)methyl]-2-(pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
PubChem CID70780303
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC NameN-[(5-methylfuran-2-yl)methyl]-2-(pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCc1ccc(CNS(=O)(=O)c2ccc3c(c2)CN(C(=O)c2cccnc2)CC3)o1
InChIInChI=1S/C21H21N3O4S/c1-15-4-6-19(28-15)13-23-29(26,27)20-7-5-16-8-10-24(14-18(16)11-20)21(25)17-3-2-9-22-12-17/h2-7,9,11-12,23H,8,10,13-14H2,1H3
InChIKeyDFBODKQHDVGXHY-UHFFFAOYSA-N
XLogP2.66
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-methylfuran-2-yl)methyl]-2-(pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The IUPAC name of N-[(5-methylfuran-2-yl)methyl]-2-(pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide (CID 70780303) is N-[(5-methylfuran-2-yl)methyl]-2-(pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide.
What is the SMILES notation for N-[(5-methylfuran-2-yl)methyl]-2-(pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The canonical SMILES for N-[(5-methylfuran-2-yl)methyl]-2-(pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide is Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)CN(C(=O)c2cccnc2)CC3)o1.
What is the InChIKey of N-[(5-methylfuran-2-yl)methyl]-2-(pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The InChIKey is DFBODKQHDVGXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-15-4-6-19(28-15)13-23-29(26,27)20-7-5-16-8-10-24(14-18(16)11-20)21(25)17-3-2-9-22-12-17/h2-7,9,11-12,23H,8,10,13-14H2,1H3.
What are the key properties of N-[(5-methylfuran-2-yl)methyl]-2-(pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
N-[(5-methylfuran-2-yl)methyl]-2-(pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide has a molecular weight of 411.48 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methylfuran-2-yl)methyl]-2-(pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 70780303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).