4-[(2-hydroxy-3-nitrophenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C16H14N4O5S2 — CID 70701373

IUPAC4-[(2-hydroxy-3-nitrophenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=[N+]([O-])c1cccc(CNc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1O
InChIInChI=1S/C16H14N4O5S2/c21-15-11(2-1-3-14(15)20(22)23)10-18-12-4-6-13(7-5-12)27(24,25)19-16-17-8-9-26-16/h1-9,18,21H,10H2,(H,17,19)
InChIKeyOFUDWJMBGHGKKF-UHFFFAOYSA-N
MW406.45 g/mol
LogP3.17
Rot. Bonds7

About 4-[(2-hydroxy-3-nitrophenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[(2-hydroxy-3-nitrophenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 70701373) has the molecular formula C16H14N4O5S2 and a molecular weight of 406.45 g/mol. Its IUPAC name is 4-[(2-hydroxy-3-nitrophenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(2-hydroxy-3-nitrophenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID70701373
Molecular FormulaC16H14N4O5S2
Molecular Weight406.45 g/mol
Exact Mass406.04
IUPAC Name4-[(2-hydroxy-3-nitrophenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=[N+]([O-])c1cccc(CNc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1O
InChIInChI=1S/C16H14N4O5S2/c21-15-11(2-1-3-14(15)20(22)23)10-18-12-4-6-13(7-5-12)27(24,25)19-16-17-8-9-26-16/h1-9,18,21H,10H2,(H,17,19)
InChIKeyOFUDWJMBGHGKKF-UHFFFAOYSA-N
XLogP3.17
TPSA134.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-3-nitrophenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[(2-hydroxy-3-nitrophenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 70701373) is 4-[(2-hydroxy-3-nitrophenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[(2-hydroxy-3-nitrophenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[(2-hydroxy-3-nitrophenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=[N+]([O-])c1cccc(CNc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1O.
What is the InChIKey of 4-[(2-hydroxy-3-nitrophenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is OFUDWJMBGHGKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O5S2/c21-15-11(2-1-3-14(15)20(22)23)10-18-12-4-6-13(7-5-12)27(24,25)19-16-17-8-9-26-16/h1-9,18,21H,10H2,(H,17,19).
What are the key properties of 4-[(2-hydroxy-3-nitrophenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[(2-hydroxy-3-nitrophenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 406.45 g/mol, XLogP of 3.17, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-3-nitrophenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 70701373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).