2-methyl-N-(oxolan-2-ylmethyl)-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide

C20H21N3O4S — CID 2928579

IUPAC2-methyl-N-(oxolan-2-ylmethyl)-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide
SMILESCc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1S(=O)(=O)NCC1CCCO1
InChIInChI=1S/C20H21N3O4S/c1-13-8-9-14(19-16-6-2-3-7-17(16)20(24)23-22-19)11-18(13)28(25,26)21-12-15-5-4-10-27-15/h2-3,6-9,11,15,21H,4-5,10,12H2,1H3,(H,23,24)
InChIKeyCRMKCWYHTKJQRK-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.36
Rot. Bonds5

About 2-methyl-N-(oxolan-2-ylmethyl)-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide

2-methyl-N-(oxolan-2-ylmethyl)-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide (PubChem CID 2928579) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-methyl-N-(oxolan-2-ylmethyl)-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-N-(oxolan-2-ylmethyl)-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide
PubChem CID2928579
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name2-methyl-N-(oxolan-2-ylmethyl)-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide
SMILESCc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1S(=O)(=O)NCC1CCCO1
InChIInChI=1S/C20H21N3O4S/c1-13-8-9-14(19-16-6-2-3-7-17(16)20(24)23-22-19)11-18(13)28(25,26)21-12-15-5-4-10-27-15/h2-3,6-9,11,15,21H,4-5,10,12H2,1H3,(H,23,24)
InChIKeyCRMKCWYHTKJQRK-UHFFFAOYSA-N
XLogP2.36
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-Methyl-5-(4-oxo-3,4-dihydrophthalazin-1-yl)benzenesulfonamide
CID 742945
2-Methyl-4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)phthalazin-1-one
CID 1080067
2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 2006835
N-(2-methoxyethyl)-2-methyl-5-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)benzenesulfonamide
CID 644993
ethyl 2-[[2-methyl-5-(4-oxo-3H-phthalazin-1-yl)phenyl]sulfonylamino]acetate
CID 660518
2-[[2-Methyl-5-(3-methyl-4-oxo-1-phthalazinyl)phenyl]sulfonylamino]acetic acid ethyl ester
CID 661612
N-butyl-2-methyl-5-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)benzenesulfonamide
CID 1846173
2-methyl-N-(tetrahydrofuran-2-ylmethyl)-5-(4-thioxo-3,4-dihydrophthalazin-1-yl)benzenesulfonamide
CID 3149666
2-methyl-N-[2-(morpholin-4-yl)ethyl]-5-(4-oxo-3,4-dihydrophthalazin-1-yl)benzenesulfonamide
CID 662825
N-(2-hydroxyethyl)-2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)benzenesulfonamide
CID 1984462
N-(1-hydroxybutan-2-yl)-2-methyl-5-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)benzenesulfonamide
CID 3152386
N-[(E)-1-(4-methylphenyl)ethylideneamino]-3-morpholin-4-ylsulfonylbenzamide
CID 9645403

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(oxolan-2-ylmethyl)-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide?
The IUPAC name of 2-methyl-N-(oxolan-2-ylmethyl)-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide (CID 2928579) is 2-methyl-N-(oxolan-2-ylmethyl)-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide.
What is the SMILES notation for 2-methyl-N-(oxolan-2-ylmethyl)-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide?
The canonical SMILES for 2-methyl-N-(oxolan-2-ylmethyl)-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide is Cc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1S(=O)(=O)NCC1CCCO1.
What is the InChIKey of 2-methyl-N-(oxolan-2-ylmethyl)-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide?
The InChIKey is CRMKCWYHTKJQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-13-8-9-14(19-16-6-2-3-7-17(16)20(24)23-22-19)11-18(13)28(25,26)21-12-15-5-4-10-27-15/h2-3,6-9,11,15,21H,4-5,10,12H2,1H3,(H,23,24).
What are the key properties of 2-methyl-N-(oxolan-2-ylmethyl)-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide?
2-methyl-N-(oxolan-2-ylmethyl)-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide has a molecular weight of 399.47 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(oxolan-2-ylmethyl)-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide is sourced from PubChem (CID 2928579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).