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

C14H12N2O4S2 — CID 2384731

IUPACN-(2-methoxyphenyl)-2-sulfanylidene-3H-1,3-benzoxazole-5-sulfonamide
SMILESCOc1ccccc1NS(=O)(=O)c1ccc2oc(=S)[nH]c2c1
InChIInChI=1S/C14H12N2O4S2/c1-19-12-5-3-2-4-10(12)16-22(17,18)9-6-7-13-11(8-9)15-14(21)20-13/h2-8,16H,1H3,(H,15,21)
InChIKeyQLTWQWGKTTVMNC-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.30
Rot. Bonds4

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

N-(2-methoxyphenyl)-2-sulfanylidene-3H-1,3-benzoxazole-5-sulfonamide (PubChem CID 2384731) has the molecular formula C14H12N2O4S2 and a molecular weight of 336.39 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-2-sulfanylidene-3H-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-2-sulfanylidene-3H-1,3-benzoxazole-5-sulfonamide
PubChem CID2384731
Molecular FormulaC14H12N2O4S2
Molecular Weight336.39 g/mol
Exact Mass336.02
IUPAC NameN-(2-methoxyphenyl)-2-sulfanylidene-3H-1,3-benzoxazole-5-sulfonamide
SMILESCOc1ccccc1NS(=O)(=O)c1ccc2oc(=S)[nH]c2c1
InChIInChI=1S/C14H12N2O4S2/c1-19-12-5-3-2-4-10(12)16-22(17,18)9-6-7-13-11(8-9)15-14(21)20-13/h2-8,16H,1H3,(H,15,21)
InChIKeyQLTWQWGKTTVMNC-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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Related Compounds

5-Mesylbenzoxazol-2(3H)-one
CID 84104
3-Amino-N-ethyl-4-methoxy-N-phenylbenzenesulfonamide
CID 4657581
N-(2-methoxy-5-sulfamoylphenyl)acetamide
CID 2990677
N-(3-chlorophenyl)-2-sulfanyl-1,3-benzoxazole-5-sulfonamide
CID 3816254
1-Ethyl-3-[3-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea
CID 4159119
N-(2-methoxyphenyl)-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide
CID 970419
2-Oxo-2,3-dihydro-benzooxazole-6-sulfonic acid methyl-phenyl-amide
CID 1093470
N-(2-methoxyphenyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-sulfonamide
CID 2345464
5-(Morpholine-4-sulfonyl)-benzooxazole-2-thiol
CID 2376829
N-(4-methoxyphenyl)-2-sulfanyl-1,3-benzoxazole-5-sulfonamide
CID 2384727
5-(Piperidine-1-sulfonyl)-benzooxazole-2-thiol
CID 2440052
2-Oxo-2,3-dihydro-1,3-benzoxazole-5-sulfonyl chloride
CID 5107206

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-2-sulfanylidene-3H-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of N-(2-methoxyphenyl)-2-sulfanylidene-3H-1,3-benzoxazole-5-sulfonamide (CID 2384731) is N-(2-methoxyphenyl)-2-sulfanylidene-3H-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for N-(2-methoxyphenyl)-2-sulfanylidene-3H-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for N-(2-methoxyphenyl)-2-sulfanylidene-3H-1,3-benzoxazole-5-sulfonamide is COc1ccccc1NS(=O)(=O)c1ccc2oc(=S)[nH]c2c1.
What is the InChIKey of N-(2-methoxyphenyl)-2-sulfanylidene-3H-1,3-benzoxazole-5-sulfonamide?
The InChIKey is QLTWQWGKTTVMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4S2/c1-19-12-5-3-2-4-10(12)16-22(17,18)9-6-7-13-11(8-9)15-14(21)20-13/h2-8,16H,1H3,(H,15,21).
What are the key properties of N-(2-methoxyphenyl)-2-sulfanylidene-3H-1,3-benzoxazole-5-sulfonamide?
N-(2-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-(2-methoxyphenyl)-2-sulfanylidene-3H-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 2384731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).