N-(3-methoxyphenyl)-5-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]thiophene-2-sulfonamide

C17H15N3O6S2 — CID 22583251

IUPACN-(3-methoxyphenyl)-5-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]thiophene-2-sulfonamide
SMILESCOc1cccc(NS(=O)(=O)c2ccc(/C=C/c3onc(C)c3[N+](=O)[O-])s2)c1
InChIInChI=1S/C17H15N3O6S2/c1-11-17(20(21)22)15(26-18-11)8-6-14-7-9-16(27-14)28(23,24)19-12-4-3-5-13(10-12)25-2/h3-10,19H,1-2H3/b8-6+
InChIKeyMFEZAFSQMLUYBP-SOFGYWHQSA-N
MW421.46 g/mol
LogP3.93
Rot. Bonds7

About N-(3-methoxyphenyl)-5-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]thiophene-2-sulfonamide

N-(3-methoxyphenyl)-5-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]thiophene-2-sulfonamide (PubChem CID 22583251) has the molecular formula C17H15N3O6S2 and a molecular weight of 421.46 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-5-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-5-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]thiophene-2-sulfonamide
PubChem CID22583251
Molecular FormulaC17H15N3O6S2
Molecular Weight421.46 g/mol
Exact Mass421.04
IUPAC NameN-(3-methoxyphenyl)-5-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]thiophene-2-sulfonamide
SMILESCOc1cccc(NS(=O)(=O)c2ccc(/C=C/c3onc(C)c3[N+](=O)[O-])s2)c1
InChIInChI=1S/C17H15N3O6S2/c1-11-17(20(21)22)15(26-18-11)8-6-14-7-9-16(27-14)28(23,24)19-12-4-3-5-13(10-12)25-2/h3-10,19H,1-2H3/b8-6+
InChIKeyMFEZAFSQMLUYBP-SOFGYWHQSA-N
XLogP3.93
TPSA124.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]-N-(4-methylphenyl)thiophene-2-sulfonamide
CID 22583246
N-[3-methyl-5-[(E)-2-[5-[(3-methylphenyl)sulfamoyl]thiophen-2-yl]ethenyl]-1,2-oxazol-4-yl]acetamide
CID 50842611
4-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(3-methoxyphenyl)benzenesulfonamide
CID 53054335
methyl 5-[5-[(3-methoxyphenyl)sulfamoyl]thiophen-2-yl]-1,2-oxazole-3-carboxylate
CID 46341364
5-[(E)-2-(2,6-dichlorophenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole
CID 6179683
ethyl 4-[[2-methyl-5-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]phenyl]sulfonylamino]benzoate
CID 22583244
5-chloro-N-[4-(3-methoxyanilino)phenyl]thiophene-2-sulfonamide
CID 112987490
5-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(3-methoxyphenyl)-2-methylbenzenesulfonamide
CID 20935455
N-[5-[(E)-2-[5-[(2-methoxyphenyl)methylsulfamoyl]thiophen-2-yl]ethenyl]-3-methyl-1,2-oxazol-4-yl]acetamide
CID 50842246
N-[5-[(E)-2-[5-[(4-methoxyphenyl)methylsulfamoyl]thiophen-2-yl]ethenyl]-3-methyl-1,2-oxazol-4-yl]propanamide
CID 50842701
N-(3-methoxyphenyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 53074945
3-methyl-4-nitro-5-[(E)-2-pyridin-3-ylethenyl]-1,2-oxazole
CID 5303784

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-5-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]thiophene-2-sulfonamide?
The IUPAC name of N-(3-methoxyphenyl)-5-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]thiophene-2-sulfonamide (CID 22583251) is N-(3-methoxyphenyl)-5-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-(3-methoxyphenyl)-5-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]thiophene-2-sulfonamide?
The canonical SMILES for N-(3-methoxyphenyl)-5-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]thiophene-2-sulfonamide is COc1cccc(NS(=O)(=O)c2ccc(/C=C/c3onc(C)c3[N+](=O)[O-])s2)c1.
What is the InChIKey of N-(3-methoxyphenyl)-5-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]thiophene-2-sulfonamide?
The InChIKey is MFEZAFSQMLUYBP-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H15N3O6S2/c1-11-17(20(21)22)15(26-18-11)8-6-14-7-9-16(27-14)28(23,24)19-12-4-3-5-13(10-12)25-2/h3-10,19H,1-2H3/b8-6+.
What are the key properties of N-(3-methoxyphenyl)-5-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]thiophene-2-sulfonamide?
N-(3-methoxyphenyl)-5-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]thiophene-2-sulfonamide has a molecular weight of 421.46 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-5-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 22583251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).