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

C20H22N4O4S — CID 70727934

IUPACN-[(5-methylfuran-2-yl)methyl]-2-(2-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCc1ccc(CNS(=O)(=O)c2ccc3c(c2)CN(C(=O)c2ccnn2C)CC3)o1
InChIInChI=1S/C20H22N4O4S/c1-14-3-5-17(28-14)12-22-29(26,27)18-6-4-15-8-10-24(13-16(15)11-18)20(25)19-7-9-21-23(19)2/h3-7,9,11,22H,8,10,12-13H2,1-2H3
InChIKeySYWDVFXDSPSPAU-UHFFFAOYSA-N
MW414.49 g/mol
LogP2.00
Rot. Bonds5

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

N-[(5-methylfuran-2-yl)methyl]-2-(2-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide (PubChem CID 70727934) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is N-[(5-methylfuran-2-yl)methyl]-2-(2-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

Molecular Properties

Compound NameN-[(5-methylfuran-2-yl)methyl]-2-(2-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
PubChem CID70727934
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC NameN-[(5-methylfuran-2-yl)methyl]-2-(2-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCc1ccc(CNS(=O)(=O)c2ccc3c(c2)CN(C(=O)c2ccnn2C)CC3)o1
InChIInChI=1S/C20H22N4O4S/c1-14-3-5-17(28-14)12-22-29(26,27)18-6-4-15-8-10-24(13-16(15)11-18)20(25)19-7-9-21-23(19)2/h3-7,9,11,22H,8,10,12-13H2,1-2H3
InChIKeySYWDVFXDSPSPAU-UHFFFAOYSA-N
XLogP2.00
TPSA97.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-[(5-methylfuran-2-yl)methyl]-2-(pyridazine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 70781556
N-[(5-methylfuran-2-yl)methyl]-2-(pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 70780303
2-(2-hydroxy-3-methylbutanoyl)-N-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 70740180
(2-methylpyrazol-3-yl)-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 70769575
N-[(5-methylfuran-2-yl)methyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 39855189
1-[4-(azepan-1-yl)-4-oxobutanoyl]-N-[(5-methylfuran-2-yl)methyl]-2,3-dihydroindole-5-sulfonamide
CID 53025638
2-methyl-N-[(5-methylfuran-2-yl)methyl]pyrazole-3-carboxamide
CID 131933266
N-[(5-methylfuran-2-yl)methyl]-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide
CID 53182801
2-(2-methylpyrazole-3-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997138
1-methyl-N-[(5-methylfuran-2-yl)methyl]-5-[4-methyl-5-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide
CID 53138748
2-chloro-N-[(5-methylfuran-2-yl)methyl]pyridine-4-sulfonamide
CID 62524558
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 21091759

Frequently Asked Questions

What is the IUPAC name of N-[(5-methylfuran-2-yl)methyl]-2-(2-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The IUPAC name of N-[(5-methylfuran-2-yl)methyl]-2-(2-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide (CID 70727934) is N-[(5-methylfuran-2-yl)methyl]-2-(2-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide.
What is the SMILES notation for N-[(5-methylfuran-2-yl)methyl]-2-(2-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The canonical SMILES for N-[(5-methylfuran-2-yl)methyl]-2-(2-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide is Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)CN(C(=O)c2ccnn2C)CC3)o1.
What is the InChIKey of N-[(5-methylfuran-2-yl)methyl]-2-(2-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The InChIKey is SYWDVFXDSPSPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-14-3-5-17(28-14)12-22-29(26,27)18-6-4-15-8-10-24(13-16(15)11-18)20(25)19-7-9-21-23(19)2/h3-7,9,11,22H,8,10,12-13H2,1-2H3.
What are the key properties of N-[(5-methylfuran-2-yl)methyl]-2-(2-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
N-[(5-methylfuran-2-yl)methyl]-2-(2-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide has a molecular weight of 414.49 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methylfuran-2-yl)methyl]-2-(2-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 70727934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).