5-amino-3-(2-nitrophenyl)-N-(4-sulfamoylphenyl)-1,2-oxazole-4-carboxamide

C16H13N5O6S — CID 134156470

IUPAC5-amino-3-(2-nitrophenyl)-N-(4-sulfamoylphenyl)-1,2-oxazole-4-carboxamide
SMILESNc1onc(-c2ccccc2[N+](=O)[O-])c1C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H13N5O6S/c17-15-13(14(20-27-15)11-3-1-2-4-12(11)21(23)24)16(22)19-9-5-7-10(8-6-9)28(18,25)26/h1-8H,17H2,(H,19,22)(H2,18,25,26)
InChIKeyTXYMBLPAHOHHLQ-UHFFFAOYSA-N
MW403.38 g/mol
LogP1.73
Rot. Bonds5

About 5-amino-3-(2-nitrophenyl)-N-(4-sulfamoylphenyl)-1,2-oxazole-4-carboxamide

5-amino-3-(2-nitrophenyl)-N-(4-sulfamoylphenyl)-1,2-oxazole-4-carboxamide (PubChem CID 134156470) has the molecular formula C16H13N5O6S and a molecular weight of 403.38 g/mol. Its IUPAC name is 5-amino-3-(2-nitrophenyl)-N-(4-sulfamoylphenyl)-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-(2-nitrophenyl)-N-(4-sulfamoylphenyl)-1,2-oxazole-4-carboxamide
PubChem CID134156470
Molecular FormulaC16H13N5O6S
Molecular Weight403.38 g/mol
Exact Mass403.06
IUPAC Name5-amino-3-(2-nitrophenyl)-N-(4-sulfamoylphenyl)-1,2-oxazole-4-carboxamide
SMILESNc1onc(-c2ccccc2[N+](=O)[O-])c1C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H13N5O6S/c17-15-13(14(20-27-15)11-3-1-2-4-12(11)21(23)24)16(22)19-9-5-7-10(8-6-9)28(18,25)26/h1-8H,17H2,(H,19,22)(H2,18,25,26)
InChIKeyTXYMBLPAHOHHLQ-UHFFFAOYSA-N
XLogP1.73
TPSA184.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.38
LogP ≤ 51.73
H-Bond Donors ≤ 53
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-amino-3-(4-chlorophenyl)-N-(4-sulfamoylphenyl)-1,2-oxazole-4-carboxamide
CID 134130483
5-amino-3-(4-nitrophenyl)-N-(4-sulfamoylphenyl)-1,2-oxazole-4-carboxamide
CID 134132755
N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-2-[(4-fluorophenyl)sulfonylamino]benzamide
CID 2344397
5-amino-3-(3-carbamimidoylphenyl)-N-[4-(2-sulfamoylphenyl)phenyl]-1,2-oxazole-4-carboxamide
CID 9891154
5-Methyl-3-(2-nitro-phenyl)-isoxazole-4-carboxylic acid (4-diethylamino-phenyl)-amide
CID 11531313
N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-2-methylbenzamide
CID 1182484
(2E)-N-(4-{[(3,4-dimethylisoxazol-5-yl)amino]sulfonyl}phenyl)-3-phenylprop-2-e namide
CID 2319873
(E)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 1000772
N-{4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl}-2,4,6-trimethylbenzamide
CID 1107621
5-Methyl-N-[4-(morpholine-4-sulfonyl)phenyl]-3-phenyl-1,2-oxazole-4-carboxamide
CID 1164447
3-cyclohexyl-N-(4-{[(3,4-dimethyl-5-isoxazolyl)amino]sulfonyl}phenyl)propanamide
CID 2059808
5-methyl-3-phenyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-1,2-oxazole-4-carboxamide
CID 2127746

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(2-nitrophenyl)-N-(4-sulfamoylphenyl)-1,2-oxazole-4-carboxamide?
The IUPAC name of 5-amino-3-(2-nitrophenyl)-N-(4-sulfamoylphenyl)-1,2-oxazole-4-carboxamide (CID 134156470) is 5-amino-3-(2-nitrophenyl)-N-(4-sulfamoylphenyl)-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-(2-nitrophenyl)-N-(4-sulfamoylphenyl)-1,2-oxazole-4-carboxamide?
The canonical SMILES for 5-amino-3-(2-nitrophenyl)-N-(4-sulfamoylphenyl)-1,2-oxazole-4-carboxamide is Nc1onc(-c2ccccc2[N+](=O)[O-])c1C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 5-amino-3-(2-nitrophenyl)-N-(4-sulfamoylphenyl)-1,2-oxazole-4-carboxamide?
The InChIKey is TXYMBLPAHOHHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O6S/c17-15-13(14(20-27-15)11-3-1-2-4-12(11)21(23)24)16(22)19-9-5-7-10(8-6-9)28(18,25)26/h1-8H,17H2,(H,19,22)(H2,18,25,26).
What are the key properties of 5-amino-3-(2-nitrophenyl)-N-(4-sulfamoylphenyl)-1,2-oxazole-4-carboxamide?
5-amino-3-(2-nitrophenyl)-N-(4-sulfamoylphenyl)-1,2-oxazole-4-carboxamide has a molecular weight of 403.38 g/mol, XLogP of 1.73, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(2-nitrophenyl)-N-(4-sulfamoylphenyl)-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 134156470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).