N-(4-methoxyphenyl)-2-sulfanylidene-3H-1,3-benzoxazole-5-sulfonamide

C14H12N2O4S2 — CID 2384727

IUPACN-(4-methoxyphenyl)-2-sulfanylidene-3H-1,3-benzoxazole-5-sulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc3oc(=S)[nH]c3c2)cc1
InChIInChI=1S/C14H12N2O4S2/c1-19-10-4-2-9(3-5-10)16-22(17,18)11-6-7-13-12(8-11)15-14(21)20-13/h2-8,16H,1H3,(H,15,21)
InChIKeyGJJYIQJJIOIBKP-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.30
Rot. Bonds4

About N-(4-methoxyphenyl)-2-sulfanylidene-3H-1,3-benzoxazole-5-sulfonamide

N-(4-methoxyphenyl)-2-sulfanylidene-3H-1,3-benzoxazole-5-sulfonamide (PubChem CID 2384727) has the molecular formula C14H12N2O4S2 and a molecular weight of 336.39 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-sulfanylidene-3H-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-sulfanylidene-3H-1,3-benzoxazole-5-sulfonamide
PubChem CID2384727
Molecular FormulaC14H12N2O4S2
Molecular Weight336.39 g/mol
Exact Mass336.02
IUPAC NameN-(4-methoxyphenyl)-2-sulfanylidene-3H-1,3-benzoxazole-5-sulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc3oc(=S)[nH]c3c2)cc1
InChIInChI=1S/C14H12N2O4S2/c1-19-10-4-2-9(3-5-10)16-22(17,18)11-6-7-13-12(8-11)15-14(21)20-13/h2-8,16H,1H3,(H,15,21)
InChIKeyGJJYIQJJIOIBKP-UHFFFAOYSA-N
XLogP3.30
TPSA84.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.30
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 N-(4-methoxyphenyl)-2-sulfanylidene-3H-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of N-(4-methoxyphenyl)-2-sulfanylidene-3H-1,3-benzoxazole-5-sulfonamide (CID 2384727) is N-(4-methoxyphenyl)-2-sulfanylidene-3H-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-sulfanylidene-3H-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-sulfanylidene-3H-1,3-benzoxazole-5-sulfonamide is COc1ccc(NS(=O)(=O)c2ccc3oc(=S)[nH]c3c2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-sulfanylidene-3H-1,3-benzoxazole-5-sulfonamide?
The InChIKey is GJJYIQJJIOIBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4S2/c1-19-10-4-2-9(3-5-10)16-22(17,18)11-6-7-13-12(8-11)15-14(21)20-13/h2-8,16H,1H3,(H,15,21).
What are the key properties of N-(4-methoxyphenyl)-2-sulfanylidene-3H-1,3-benzoxazole-5-sulfonamide?
N-(4-methoxyphenyl)-2-sulfanylidene-3H-1,3-benzoxazole-5-sulfonamide has a molecular weight of 336.39 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-sulfanylidene-3H-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 2384727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).