3-[[2-cyanoethyl(methyl)amino]methyl]-N-(2-methoxyphenyl)-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide

C19H20N4O4S2 — CID 2363497

IUPAC3-[[2-cyanoethyl(methyl)amino]methyl]-N-(2-methoxyphenyl)-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide
SMILESCOc1ccccc1NS(=O)(=O)c1ccc2oc(=S)n(CN(C)CCC#N)c2c1
InChIInChI=1S/C19H20N4O4S2/c1-22(11-5-10-20)13-23-16-12-14(8-9-18(16)27-19(23)28)29(24,25)21-15-6-3-4-7-17(15)26-2/h3-4,6-9,12,21H,5,11,13H2,1-2H3
InChIKeyKKNZKHIGGTZZBD-UHFFFAOYSA-N
MW432.53 g/mol
LogP3.58
Rot. Bonds8

About 3-[[2-cyanoethyl(methyl)amino]methyl]-N-(2-methoxyphenyl)-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide

3-[[2-cyanoethyl(methyl)amino]methyl]-N-(2-methoxyphenyl)-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide (PubChem CID 2363497) has the molecular formula C19H20N4O4S2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 3-[[2-cyanoethyl(methyl)amino]methyl]-N-(2-methoxyphenyl)-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound Name3-[[2-cyanoethyl(methyl)amino]methyl]-N-(2-methoxyphenyl)-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide
PubChem CID2363497
Molecular FormulaC19H20N4O4S2
Molecular Weight432.53 g/mol
Exact Mass432.09
IUPAC Name3-[[2-cyanoethyl(methyl)amino]methyl]-N-(2-methoxyphenyl)-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide
SMILESCOc1ccccc1NS(=O)(=O)c1ccc2oc(=S)n(CN(C)CCC#N)c2c1
InChIInChI=1S/C19H20N4O4S2/c1-22(11-5-10-20)13-23-16-12-14(8-9-18(16)27-19(23)28)29(24,25)21-15-6-3-4-7-17(15)26-2/h3-4,6-9,12,21H,5,11,13H2,1-2H3
InChIKeyKKNZKHIGGTZZBD-UHFFFAOYSA-N
XLogP3.58
TPSA100.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 3-[[2-cyanoethyl(methyl)amino]methyl]-N-(2-methoxyphenyl)-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of 3-[[2-cyanoethyl(methyl)amino]methyl]-N-(2-methoxyphenyl)-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide (CID 2363497) is 3-[[2-cyanoethyl(methyl)amino]methyl]-N-(2-methoxyphenyl)-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for 3-[[2-cyanoethyl(methyl)amino]methyl]-N-(2-methoxyphenyl)-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for 3-[[2-cyanoethyl(methyl)amino]methyl]-N-(2-methoxyphenyl)-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide is COc1ccccc1NS(=O)(=O)c1ccc2oc(=S)n(CN(C)CCC#N)c2c1.
What is the InChIKey of 3-[[2-cyanoethyl(methyl)amino]methyl]-N-(2-methoxyphenyl)-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide?
The InChIKey is KKNZKHIGGTZZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S2/c1-22(11-5-10-20)13-23-16-12-14(8-9-18(16)27-19(23)28)29(24,25)21-15-6-3-4-7-17(15)26-2/h3-4,6-9,12,21H,5,11,13H2,1-2H3.
What are the key properties of 3-[[2-cyanoethyl(methyl)amino]methyl]-N-(2-methoxyphenyl)-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide?
3-[[2-cyanoethyl(methyl)amino]methyl]-N-(2-methoxyphenyl)-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide has a molecular weight of 432.53 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-cyanoethyl(methyl)amino]methyl]-N-(2-methoxyphenyl)-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 2363497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).