3-[[4-(4-nitrophenoxy)phenyl]sulfonylamino]benzoic acid

C19H14N2O7S — CID 1116085

IUPAC3-[[4-(4-nitrophenoxy)phenyl]sulfonylamino]benzoic acid
SMILESO=C(O)c1cccc(NS(=O)(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)c1
InChIInChI=1S/C19H14N2O7S/c22-19(23)13-2-1-3-14(12-13)20-29(26,27)18-10-8-17(9-11-18)28-16-6-4-15(5-7-16)21(24)25/h1-12,20H,(H,22,23)
InChIKeyJAPDEGYDAXQYHE-UHFFFAOYSA-N
MW414.40 g/mol
LogP3.89
Rot. Bonds7

About 3-[[4-(4-nitrophenoxy)phenyl]sulfonylamino]benzoic acid

3-[[4-(4-nitrophenoxy)phenyl]sulfonylamino]benzoic acid (PubChem CID 1116085) has the molecular formula C19H14N2O7S and a molecular weight of 414.40 g/mol. Its IUPAC name is 3-[[4-(4-nitrophenoxy)phenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3-[[4-(4-nitrophenoxy)phenyl]sulfonylamino]benzoic acid
PubChem CID1116085
Molecular FormulaC19H14N2O7S
Molecular Weight414.40 g/mol
Exact Mass414.05
IUPAC Name3-[[4-(4-nitrophenoxy)phenyl]sulfonylamino]benzoic acid
SMILESO=C(O)c1cccc(NS(=O)(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)c1
InChIInChI=1S/C19H14N2O7S/c22-19(23)13-2-1-3-14(12-13)20-29(26,27)18-10-8-17(9-11-18)28-16-6-4-15(5-7-16)21(24)25/h1-12,20H,(H,22,23)
InChIKeyJAPDEGYDAXQYHE-UHFFFAOYSA-N
XLogP3.89
TPSA135.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.40
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-[(4-nitrophenyl)sulfonylamino]benzoic acid
CID 7938678
3-[(4-phenoxyphenyl)sulfonylamino]benzoic acid
CID 44669190
N,N-dimethyl-3-[(4-nitrophenyl)sulfonylamino]benzamide
CID 24629243
2-[[3-[(4-nitrophenyl)sulfonylamino]benzoyl]amino]benzoic acid
CID 3761371
(4-nitrophenyl) 3-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 42938679
3-[(4-chlorophenyl)sulfonylamino]benzoic acid
CID 773554
3-[(4-fluoro-3-nitrophenyl)sulfonylamino]benzoic acid
CID 45407612
4-(4-nitrophenoxy)-N-pyridin-3-ylbenzenesulfonamide
CID 1355803
3-fluoro-N-[4-(4-nitrophenoxy)phenyl]benzenesulfonamide
CID 3865441
3-[(3-nitrophenyl)sulfonylamino]benzoate
CID 7452082
N-(3-chlorophenyl)-4-nitrobenzenesulfonamide
CID 2302993
3-(benzenesulfonamido)-N-(2-methoxy-5-nitrophenyl)benzamide
CID 19062366

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-nitrophenoxy)phenyl]sulfonylamino]benzoic acid?
The IUPAC name of 3-[[4-(4-nitrophenoxy)phenyl]sulfonylamino]benzoic acid (CID 1116085) is 3-[[4-(4-nitrophenoxy)phenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 3-[[4-(4-nitrophenoxy)phenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 3-[[4-(4-nitrophenoxy)phenyl]sulfonylamino]benzoic acid is O=C(O)c1cccc(NS(=O)(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)c1.
What is the InChIKey of 3-[[4-(4-nitrophenoxy)phenyl]sulfonylamino]benzoic acid?
The InChIKey is JAPDEGYDAXQYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O7S/c22-19(23)13-2-1-3-14(12-13)20-29(26,27)18-10-8-17(9-11-18)28-16-6-4-15(5-7-16)21(24)25/h1-12,20H,(H,22,23).
What are the key properties of 3-[[4-(4-nitrophenoxy)phenyl]sulfonylamino]benzoic acid?
3-[[4-(4-nitrophenoxy)phenyl]sulfonylamino]benzoic acid has a molecular weight of 414.40 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-nitrophenoxy)phenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 1116085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).