4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-nitrobenzoic acid

C16H14N4O6S2 — CID 139086395

IUPAC4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-nitrobenzoic acid
SMILESNc1ccc(S(=O)(=O)Nc2nccs2)cc1.O=C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H9N3O2S2.C7H5NO4/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9;9-7(10)5-1-3-6(4-2-5)8(11)12/h1-6H,10H2,(H,11,12);1-4H,(H,9,10)
InChIKeyHRRHIMQZMXAAHW-UHFFFAOYSA-N
MW422.44 g/mol
LogP2.82
Rot. Bonds5

About 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-nitrobenzoic acid

4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-nitrobenzoic acid (PubChem CID 139086395) has the molecular formula C16H14N4O6S2 and a molecular weight of 422.44 g/mol. Its IUPAC name is 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-nitrobenzoic acid.

Molecular Properties

Compound Name4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-nitrobenzoic acid
PubChem CID139086395
Molecular FormulaC16H14N4O6S2
Molecular Weight422.44 g/mol
Exact Mass422.04
IUPAC Name4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-nitrobenzoic acid
SMILESNc1ccc(S(=O)(=O)Nc2nccs2)cc1.O=C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H9N3O2S2.C7H5NO4/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9;9-7(10)5-1-3-6(4-2-5)8(11)12/h1-6H,10H2,(H,11,12);1-4H,(H,9,10)
InChIKeyHRRHIMQZMXAAHW-UHFFFAOYSA-N
XLogP2.82
TPSA165.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-nitro-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzamide
CID 2246052
4-(4-nitrophenyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59216632
2-[(4-nitrophenyl)sulfonylamino]-N-(1,3-thiazol-2-yl)benzamide
CID 17361114
2-(4-nitrophenoxy)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide
CID 4951265
2-[[4-(1,3-thiazol-2-ylsulfamoyl)benzoyl]amino]acetic acid
CID 146122970
4-[[4-(4-nitrobenzoyl)-1',2,3'-trioxospiro[furan-5,2'-indene]-3-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 138455515
2-[(4-nitrophenyl)sulfonylamino]-1,3-thiazole-4-carboxylic acid
CID 121215679
2-chloro-5-(1,3-thiazol-2-ylsulfamoyl)benzoic acid
CID 28536256
4-[(4-aminophenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 71580375
1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxylic acid
CID 115914201
4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid
CID 174831495
3-(4-nitropyrazol-1-yl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide
CID 19555438

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-nitrobenzoic acid?
The IUPAC name of 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-nitrobenzoic acid (CID 139086395) is 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-nitrobenzoic acid.
What is the SMILES notation for 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-nitrobenzoic acid?
The canonical SMILES for 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-nitrobenzoic acid is Nc1ccc(S(=O)(=O)Nc2nccs2)cc1.O=C(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-nitrobenzoic acid?
The InChIKey is HRRHIMQZMXAAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2S2.C7H5NO4/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9;9-7(10)5-1-3-6(4-2-5)8(11)12/h1-6H,10H2,(H,11,12);1-4H,(H,9,10).
What are the key properties of 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-nitrobenzoic acid?
4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-nitrobenzoic acid has a molecular weight of 422.44 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-nitrobenzoic acid is sourced from PubChem (CID 139086395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).