4-[2-[2-[[3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]sulfonylamino]phenyl]ethynyl]benzoic acid

C25H20N2O4S — CID 166891932

IUPAC4-[2-[2-[[3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]sulfonylamino]phenyl]ethynyl]benzoic acid
SMILESC=Nc1cccc(S(=O)(=O)Nc2ccccc2C#Cc2ccc(C(=O)O)cc2)c1/C=C\C
InChIInChI=1S/C25H20N2O4S/c1-3-7-21-23(26-2)10-6-11-24(21)32(30,31)27-22-9-5-4-8-19(22)15-12-18-13-16-20(17-14-18)25(28)29/h3-11,13-14,16-17,27H,2H2,1H3,(H,28,29)/b7-3-
InChIKeyBJNHJJKLVWBZPP-CLTKARDFSA-N
MW444.51 g/mol
LogP4.95
Rot. Bonds6

About 4-[2-[2-[[3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]sulfonylamino]phenyl]ethynyl]benzoic acid

4-[2-[2-[[3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]sulfonylamino]phenyl]ethynyl]benzoic acid (PubChem CID 166891932) has the molecular formula C25H20N2O4S and a molecular weight of 444.51 g/mol. Its IUPAC name is 4-[2-[2-[[3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]sulfonylamino]phenyl]ethynyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-[[3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]sulfonylamino]phenyl]ethynyl]benzoic acid
PubChem CID166891932
Molecular FormulaC25H20N2O4S
Molecular Weight444.51 g/mol
Exact Mass444.11
IUPAC Name4-[2-[2-[[3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]sulfonylamino]phenyl]ethynyl]benzoic acid
SMILESC=Nc1cccc(S(=O)(=O)Nc2ccccc2C#Cc2ccc(C(=O)O)cc2)c1/C=C\C
InChIInChI=1S/C25H20N2O4S/c1-3-7-21-23(26-2)10-6-11-24(21)32(30,31)27-22-9-5-4-8-19(22)15-12-18-13-16-20(17-14-18)25(28)29/h3-11,13-14,16-17,27H,2H2,1H3,(H,28,29)/b7-3-
InChIKeyBJNHJJKLVWBZPP-CLTKARDFSA-N
XLogP4.95
TPSA95.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-[2-[(4-methylnaphthalen-1-yl)sulfonylamino]phenyl]ethynyl]benzoic acid
CID 150025753
2-fluoro-4-[2-[2-(naphthalen-1-ylsulfonylamino)phenyl]ethynyl]benzoic acid;4-[2-[5-fluoro-2-(naphthalen-1-ylsulfonylamino)phenyl]ethynyl]benzoic acid
CID 154941056
4-[2-[2-[(4-methoxynaphthalen-2-yl)sulfonylamino]phenyl]ethynyl]benzoic acid
CID 150613535
methyl 4-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]benzoate
CID 150173171
3,4-dimethyl-N-[2-(2-phenylethynyl)phenyl]benzenesulfonamide
CID 175468998
4-[2-(2-acetylphenyl)ethynyl]benzoic acid
CID 70289868
N-[2-[2-(2-azidophenyl)ethynyl]phenyl]-4-methylbenzenesulfonamide
CID 132505957
methyl 4-[2-(2-formamidophenyl)ethynyl]benzoate
CID 44521601
5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylic acid
CID 150303390
3-methoxy-4-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]benzoic acid
CID 167476672
N-[2-[2-(6-acetyl-3-pyridinyl)ethynyl]phenyl]-2,4-dichloroquinoline-8-sulfonamide
CID 154949052
4-[2-[3-[(2-cyanophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 11545943

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[[3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]sulfonylamino]phenyl]ethynyl]benzoic acid?
The IUPAC name of 4-[2-[2-[[3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]sulfonylamino]phenyl]ethynyl]benzoic acid (CID 166891932) is 4-[2-[2-[[3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]sulfonylamino]phenyl]ethynyl]benzoic acid.
What is the SMILES notation for 4-[2-[2-[[3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]sulfonylamino]phenyl]ethynyl]benzoic acid?
The canonical SMILES for 4-[2-[2-[[3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]sulfonylamino]phenyl]ethynyl]benzoic acid is C=Nc1cccc(S(=O)(=O)Nc2ccccc2C#Cc2ccc(C(=O)O)cc2)c1/C=C\C.
What is the InChIKey of 4-[2-[2-[[3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]sulfonylamino]phenyl]ethynyl]benzoic acid?
The InChIKey is BJNHJJKLVWBZPP-CLTKARDFSA-N. The full InChI is InChI=1S/C25H20N2O4S/c1-3-7-21-23(26-2)10-6-11-24(21)32(30,31)27-22-9-5-4-8-19(22)15-12-18-13-16-20(17-14-18)25(28)29/h3-11,13-14,16-17,27H,2H2,1H3,(H,28,29)/b7-3-.
What are the key properties of 4-[2-[2-[[3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]sulfonylamino]phenyl]ethynyl]benzoic acid?
4-[2-[2-[[3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]sulfonylamino]phenyl]ethynyl]benzoic acid has a molecular weight of 444.51 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[[3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]sulfonylamino]phenyl]ethynyl]benzoic acid is sourced from PubChem (CID 166891932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).