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

C20H21N3O3S2 — CID 3149666

IUPAC2-methyl-N-(oxolan-2-ylmethyl)-5-(4-sulfanylidene-3H-phthalazin-1-yl)benzenesulfonamide
SMILESCc1ccc(-c2n[nH]c(=S)c3ccccc23)cc1S(=O)(=O)NCC1CCCO1
InChIInChI=1S/C20H21N3O3S2/c1-13-8-9-14(19-16-6-2-3-7-17(16)20(27)23-22-19)11-18(13)28(24,25)21-12-15-5-4-10-26-15/h2-3,6-9,11,15,21H,4-5,10,12H2,1H3,(H,23,27)
InChIKeyQJTQRWDZFWMEET-UHFFFAOYSA-N
MW415.54 g/mol
LogP3.73
Rot. Bonds5

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

2-methyl-N-(oxolan-2-ylmethyl)-5-(4-sulfanylidene-3H-phthalazin-1-yl)benzenesulfonamide (PubChem CID 3149666) has the molecular formula C20H21N3O3S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 2-methyl-N-(oxolan-2-ylmethyl)-5-(4-sulfanylidene-3H-phthalazin-1-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-N-(oxolan-2-ylmethyl)-5-(4-sulfanylidene-3H-phthalazin-1-yl)benzenesulfonamide
PubChem CID3149666
Molecular FormulaC20H21N3O3S2
Molecular Weight415.54 g/mol
Exact Mass415.10
IUPAC Name2-methyl-N-(oxolan-2-ylmethyl)-5-(4-sulfanylidene-3H-phthalazin-1-yl)benzenesulfonamide
SMILESCc1ccc(-c2n[nH]c(=S)c3ccccc23)cc1S(=O)(=O)NCC1CCCO1
InChIInChI=1S/C20H21N3O3S2/c1-13-8-9-14(19-16-6-2-3-7-17(16)20(27)23-22-19)11-18(13)28(24,25)21-12-15-5-4-10-26-15/h2-3,6-9,11,15,21H,4-5,10,12H2,1H3,(H,23,27)
InChIKeyQJTQRWDZFWMEET-UHFFFAOYSA-N
XLogP3.73
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(oxolan-2-ylmethyl)-5-(4-sulfanylidene-3H-phthalazin-1-yl)benzenesulfonamide?
The IUPAC name of 2-methyl-N-(oxolan-2-ylmethyl)-5-(4-sulfanylidene-3H-phthalazin-1-yl)benzenesulfonamide (CID 3149666) is 2-methyl-N-(oxolan-2-ylmethyl)-5-(4-sulfanylidene-3H-phthalazin-1-yl)benzenesulfonamide.
What is the SMILES notation for 2-methyl-N-(oxolan-2-ylmethyl)-5-(4-sulfanylidene-3H-phthalazin-1-yl)benzenesulfonamide?
The canonical SMILES for 2-methyl-N-(oxolan-2-ylmethyl)-5-(4-sulfanylidene-3H-phthalazin-1-yl)benzenesulfonamide is Cc1ccc(-c2n[nH]c(=S)c3ccccc23)cc1S(=O)(=O)NCC1CCCO1.
What is the InChIKey of 2-methyl-N-(oxolan-2-ylmethyl)-5-(4-sulfanylidene-3H-phthalazin-1-yl)benzenesulfonamide?
The InChIKey is QJTQRWDZFWMEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S2/c1-13-8-9-14(19-16-6-2-3-7-17(16)20(27)23-22-19)11-18(13)28(24,25)21-12-15-5-4-10-26-15/h2-3,6-9,11,15,21H,4-5,10,12H2,1H3,(H,23,27).
What are the key properties of 2-methyl-N-(oxolan-2-ylmethyl)-5-(4-sulfanylidene-3H-phthalazin-1-yl)benzenesulfonamide?
2-methyl-N-(oxolan-2-ylmethyl)-5-(4-sulfanylidene-3H-phthalazin-1-yl)benzenesulfonamide has a molecular weight of 415.54 g/mol, XLogP of 3.73, 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-sulfanylidene-3H-phthalazin-1-yl)benzenesulfonamide is sourced from PubChem (CID 3149666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).