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

C21H18N4O2S2 — CID 1307535

IUPAC2-methyl-N-(pyridin-3-ylmethyl)-5-(4-sulfanylidene-3H-phthalazin-1-yl)benzenesulfonamide
SMILESCc1ccc(-c2n[nH]c(=S)c3ccccc23)cc1S(=O)(=O)NCc1cccnc1
InChIInChI=1S/C21H18N4O2S2/c1-14-8-9-16(20-17-6-2-3-7-18(17)21(28)25-24-20)11-19(14)29(26,27)23-13-15-5-4-10-22-12-15/h2-12,23H,13H2,1H3,(H,25,28)
InChIKeyWIVSOHZBJMQPTN-UHFFFAOYSA-N
MW422.54 g/mol
LogP4.14
Rot. Bonds5

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

2-methyl-N-(pyridin-3-ylmethyl)-5-(4-sulfanylidene-3H-phthalazin-1-yl)benzenesulfonamide (PubChem CID 1307535) has the molecular formula C21H18N4O2S2 and a molecular weight of 422.54 g/mol. Its IUPAC name is 2-methyl-N-(pyridin-3-ylmethyl)-5-(4-sulfanylidene-3H-phthalazin-1-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-N-(pyridin-3-ylmethyl)-5-(4-sulfanylidene-3H-phthalazin-1-yl)benzenesulfonamide
PubChem CID1307535
Molecular FormulaC21H18N4O2S2
Molecular Weight422.54 g/mol
Exact Mass422.09
IUPAC Name2-methyl-N-(pyridin-3-ylmethyl)-5-(4-sulfanylidene-3H-phthalazin-1-yl)benzenesulfonamide
SMILESCc1ccc(-c2n[nH]c(=S)c3ccccc23)cc1S(=O)(=O)NCc1cccnc1
InChIInChI=1S/C21H18N4O2S2/c1-14-8-9-16(20-17-6-2-3-7-18(17)21(28)25-24-20)11-19(14)29(26,27)23-13-15-5-4-10-22-12-15/h2-12,23H,13H2,1H3,(H,25,28)
InChIKeyWIVSOHZBJMQPTN-UHFFFAOYSA-N
XLogP4.14
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 54.14
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-(pyridin-3-ylmethyl)-5-(4-sulfanylidene-3H-phthalazin-1-yl)benzenesulfonamide?
The IUPAC name of 2-methyl-N-(pyridin-3-ylmethyl)-5-(4-sulfanylidene-3H-phthalazin-1-yl)benzenesulfonamide (CID 1307535) is 2-methyl-N-(pyridin-3-ylmethyl)-5-(4-sulfanylidene-3H-phthalazin-1-yl)benzenesulfonamide.
What is the SMILES notation for 2-methyl-N-(pyridin-3-ylmethyl)-5-(4-sulfanylidene-3H-phthalazin-1-yl)benzenesulfonamide?
The canonical SMILES for 2-methyl-N-(pyridin-3-ylmethyl)-5-(4-sulfanylidene-3H-phthalazin-1-yl)benzenesulfonamide is Cc1ccc(-c2n[nH]c(=S)c3ccccc23)cc1S(=O)(=O)NCc1cccnc1.
What is the InChIKey of 2-methyl-N-(pyridin-3-ylmethyl)-5-(4-sulfanylidene-3H-phthalazin-1-yl)benzenesulfonamide?
The InChIKey is WIVSOHZBJMQPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S2/c1-14-8-9-16(20-17-6-2-3-7-18(17)21(28)25-24-20)11-19(14)29(26,27)23-13-15-5-4-10-22-12-15/h2-12,23H,13H2,1H3,(H,25,28).
What are the key properties of 2-methyl-N-(pyridin-3-ylmethyl)-5-(4-sulfanylidene-3H-phthalazin-1-yl)benzenesulfonamide?
2-methyl-N-(pyridin-3-ylmethyl)-5-(4-sulfanylidene-3H-phthalazin-1-yl)benzenesulfonamide has a molecular weight of 422.54 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(pyridin-3-ylmethyl)-5-(4-sulfanylidene-3H-phthalazin-1-yl)benzenesulfonamide is sourced from PubChem (CID 1307535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).