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

C20H26N2O5S — CID 70740180

IUPAC2-(2-hydroxy-3-methylbutanoyl)-N-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCc1ccc(CNS(=O)(=O)c2ccc3c(c2)CN(C(=O)C(O)C(C)C)CC3)o1
InChIInChI=1S/C20H26N2O5S/c1-13(2)19(23)20(24)22-9-8-15-5-7-18(10-16(15)12-22)28(25,26)21-11-17-6-4-14(3)27-17/h4-7,10,13,19,21,23H,8-9,11-12H2,1-3H3
InChIKeyVFIAPOOEOXQKDK-UHFFFAOYSA-N
MW406.50 g/mol
LogP1.97
Rot. Bonds6

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

2-(2-hydroxy-3-methylbutanoyl)-N-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide (PubChem CID 70740180) has the molecular formula C20H26N2O5S and a molecular weight of 406.50 g/mol. Its IUPAC name is 2-(2-hydroxy-3-methylbutanoyl)-N-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

Molecular Properties

Compound Name2-(2-hydroxy-3-methylbutanoyl)-N-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
PubChem CID70740180
Molecular FormulaC20H26N2O5S
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Name2-(2-hydroxy-3-methylbutanoyl)-N-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCc1ccc(CNS(=O)(=O)c2ccc3c(c2)CN(C(=O)C(O)C(C)C)CC3)o1
InChIInChI=1S/C20H26N2O5S/c1-13(2)19(23)20(24)22-9-8-15-5-7-18(10-16(15)12-22)28(25,26)21-11-17-6-4-14(3)27-17/h4-7,10,13,19,21,23H,8-9,11-12H2,1-3H3
InChIKeyVFIAPOOEOXQKDK-UHFFFAOYSA-N
XLogP1.97
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-[(5-methylfuran-2-yl)methyl]-2-(2-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 70727934
N-[(5-methylfuran-2-yl)methyl]-2-(pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 70780303
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]-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
N-(5-methyl-1,2-oxazol-3-yl)-2-(4-methylpentanoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 70705688
N-(3-hydroxybutyl)-2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 70744204
2-[(2S,3R)-2-amino-3-hydroxybutanoyl]-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 70706891
2-acetyl-N-tert-butyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 51984543
N-(3,3-dimethylbutan-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3800942
2-(4-methylbenzoyl)-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644519
4-fluoro-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide
CID 55081647

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-3-methylbutanoyl)-N-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The IUPAC name of 2-(2-hydroxy-3-methylbutanoyl)-N-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide (CID 70740180) is 2-(2-hydroxy-3-methylbutanoyl)-N-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide.
What is the SMILES notation for 2-(2-hydroxy-3-methylbutanoyl)-N-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The canonical SMILES for 2-(2-hydroxy-3-methylbutanoyl)-N-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide is Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)CN(C(=O)C(O)C(C)C)CC3)o1.
What is the InChIKey of 2-(2-hydroxy-3-methylbutanoyl)-N-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The InChIKey is VFIAPOOEOXQKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5S/c1-13(2)19(23)20(24)22-9-8-15-5-7-18(10-16(15)12-22)28(25,26)21-11-17-6-4-14(3)27-17/h4-7,10,13,19,21,23H,8-9,11-12H2,1-3H3.
What are the key properties of 2-(2-hydroxy-3-methylbutanoyl)-N-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
2-(2-hydroxy-3-methylbutanoyl)-N-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide has a molecular weight of 406.50 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-3-methylbutanoyl)-N-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 70740180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).