(E)-3-[4-[(2-nitrophenyl)sulfonylamino]phenyl]prop-2-enoic acid

C15H12N2O6S — CID 2305897

IUPAC(E)-3-[4-[(2-nitrophenyl)sulfonylamino]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H12N2O6S/c18-15(19)10-7-11-5-8-12(9-6-11)16-24(22,23)14-4-2-1-3-13(14)17(20)21/h1-10,16H,(H,18,19)/b10-7+
InChIKeyQFYRNZZUBLTWLR-JXMROGBWSA-N
MW348.34 g/mol
LogP2.49
Rot. Bonds6

About (E)-3-[4-[(2-nitrophenyl)sulfonylamino]phenyl]prop-2-enoic acid

(E)-3-[4-[(2-nitrophenyl)sulfonylamino]phenyl]prop-2-enoic acid (PubChem CID 2305897) has the molecular formula C15H12N2O6S and a molecular weight of 348.34 g/mol. Its IUPAC name is (E)-3-[4-[(2-nitrophenyl)sulfonylamino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(2-nitrophenyl)sulfonylamino]phenyl]prop-2-enoic acid
PubChem CID2305897
Molecular FormulaC15H12N2O6S
Molecular Weight348.34 g/mol
Exact Mass348.04
IUPAC Name(E)-3-[4-[(2-nitrophenyl)sulfonylamino]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H12N2O6S/c18-15(19)10-7-11-5-8-12(9-6-11)16-24(22,23)14-4-2-1-3-13(14)17(20)21/h1-10,16H,(H,18,19)/b10-7+
InChIKeyQFYRNZZUBLTWLR-JXMROGBWSA-N
XLogP2.49
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.34
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

N-(4-iodophenyl)-2-nitrobenzenesulfonamide
CID 1380183
3-[4-[(4-phenylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 4844260
3-[4-[(4-phenylphenyl)sulfonylamino]phenyl]prop-2-enoic acid
CID 67019636
3-[4-[(4-chlorophenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 67019619
1-[3-[(2-nitrophenyl)sulfonylamino]phenyl]-3-phenylurea
CID 31075653
N-(6-amino-3-pyridinyl)-2-nitrobenzenesulfonamide
CID 60790657
N-(3,5-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 779865
N-(4-chloro-3-hydroxyphenyl)-2-nitrobenzenesulfonamide
CID 64787891
N-(3,5-dichlorophenyl)-2-nitrobenzenesulfonamide
CID 779344
2-nitro-N-(2-nitrophenyl)benzenesulfonamide
CID 2827773
2-nitro-N-[4-(propylsulfamoyl)phenyl]benzenesulfonamide
CID 17319807
N-(6-acetylnaphthalen-2-yl)-2-nitrobenzenesulfonamide
CID 53468341

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(2-nitrophenyl)sulfonylamino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(2-nitrophenyl)sulfonylamino]phenyl]prop-2-enoic acid (CID 2305897) is (E)-3-[4-[(2-nitrophenyl)sulfonylamino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(2-nitrophenyl)sulfonylamino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(2-nitrophenyl)sulfonylamino]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of (E)-3-[4-[(2-nitrophenyl)sulfonylamino]phenyl]prop-2-enoic acid?
The InChIKey is QFYRNZZUBLTWLR-JXMROGBWSA-N. The full InChI is InChI=1S/C15H12N2O6S/c18-15(19)10-7-11-5-8-12(9-6-11)16-24(22,23)14-4-2-1-3-13(14)17(20)21/h1-10,16H,(H,18,19)/b10-7+.
What are the key properties of (E)-3-[4-[(2-nitrophenyl)sulfonylamino]phenyl]prop-2-enoic acid?
(E)-3-[4-[(2-nitrophenyl)sulfonylamino]phenyl]prop-2-enoic acid has a molecular weight of 348.34 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(2-nitrophenyl)sulfonylamino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 2305897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).