3-chloro-4-hydroxy-N-[(E)-[4-[2-(4-methylphenyl)sulfonylethynyl]phenyl]methylideneamino]benzamide

C23H17ClN2O4S — CID 59092300

IUPAC3-chloro-4-hydroxy-N-[(E)-[4-[2-(4-methylphenyl)sulfonylethynyl]phenyl]methylideneamino]benzamide
SMILESCc1ccc(S(=O)(=O)C#Cc2ccc(/C=N/NC(=O)c3ccc(O)c(Cl)c3)cc2)cc1
InChIInChI=1S/C23H17ClN2O4S/c1-16-2-9-20(10-3-16)31(29,30)13-12-17-4-6-18(7-5-17)15-25-26-23(28)19-8-11-22(27)21(24)14-19/h2-11,14-15,27H,1H3,(H,26,28)/b25-15+
InChIKeyNKJQCTMDBWPGEP-MFKUBSTISA-N
MW452.92 g/mol
LogP3.90
Rot. Bonds4

About 3-chloro-4-hydroxy-N-[(E)-[4-[2-(4-methylphenyl)sulfonylethynyl]phenyl]methylideneamino]benzamide

3-chloro-4-hydroxy-N-[(E)-[4-[2-(4-methylphenyl)sulfonylethynyl]phenyl]methylideneamino]benzamide (PubChem CID 59092300) has the molecular formula C23H17ClN2O4S and a molecular weight of 452.92 g/mol. Its IUPAC name is 3-chloro-4-hydroxy-N-[(E)-[4-[2-(4-methylphenyl)sulfonylethynyl]phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-chloro-4-hydroxy-N-[(E)-[4-[2-(4-methylphenyl)sulfonylethynyl]phenyl]methylideneamino]benzamide
PubChem CID59092300
Molecular FormulaC23H17ClN2O4S
Molecular Weight452.92 g/mol
Exact Mass452.06
IUPAC Name3-chloro-4-hydroxy-N-[(E)-[4-[2-(4-methylphenyl)sulfonylethynyl]phenyl]methylideneamino]benzamide
SMILESCc1ccc(S(=O)(=O)C#Cc2ccc(/C=N/NC(=O)c3ccc(O)c(Cl)c3)cc2)cc1
InChIInChI=1S/C23H17ClN2O4S/c1-16-2-9-20(10-3-16)31(29,30)13-12-17-4-6-18(7-5-17)15-25-26-23(28)19-8-11-22(27)21(24)14-19/h2-11,14-15,27H,1H3,(H,26,28)/b25-15+
InChIKeyNKJQCTMDBWPGEP-MFKUBSTISA-N
XLogP3.90
TPSA95.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.92
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-hydroxy-N-[(E)-[3-[2-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]ethynyl]phenyl]methylideneamino]benzamide
CID 87419278
3-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl]prop-2-ynoic acid
CID 72514511
3-[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl]prop-2-ynoic acid
CID 59092542
3-chloro-4-hydroxy-N-[(E)-[4-(3-hydroxybut-1-ynyl)phenyl]methylideneamino]benzamide
CID 59092022
3-chloro-4-hydroxy-N-[[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]methylideneamino]benzamide
CID 54447185
3-chloro-N-[(E)-[4-[3-(diethylamino)prop-1-ynyl]phenyl]methylideneamino]-4-hydroxybenzamide
CID 59092719
4-hydroxy-N-[(4-methylphenyl)methylideneamino]benzamide
CID 789070
5-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl]pent-4-enoic acid
CID 72514634
N-[(3,6-dichloro-2-hydroxyphenyl)methylideneamino]-4-methylbenzamide
CID 137151231
3-chloro-4-hydroxy-N-[[4-(3-phenoxyprop-1-enyl)phenyl]methylideneamino]benzamide
CID 72514576
[4-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 171131934
N-[(Z)-(4-fluorophenyl)methylideneamino]-4-methylbenzamide
CID 5405739

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-hydroxy-N-[(E)-[4-[2-(4-methylphenyl)sulfonylethynyl]phenyl]methylideneamino]benzamide?
The IUPAC name of 3-chloro-4-hydroxy-N-[(E)-[4-[2-(4-methylphenyl)sulfonylethynyl]phenyl]methylideneamino]benzamide (CID 59092300) is 3-chloro-4-hydroxy-N-[(E)-[4-[2-(4-methylphenyl)sulfonylethynyl]phenyl]methylideneamino]benzamide.
What is the SMILES notation for 3-chloro-4-hydroxy-N-[(E)-[4-[2-(4-methylphenyl)sulfonylethynyl]phenyl]methylideneamino]benzamide?
The canonical SMILES for 3-chloro-4-hydroxy-N-[(E)-[4-[2-(4-methylphenyl)sulfonylethynyl]phenyl]methylideneamino]benzamide is Cc1ccc(S(=O)(=O)C#Cc2ccc(/C=N/NC(=O)c3ccc(O)c(Cl)c3)cc2)cc1.
What is the InChIKey of 3-chloro-4-hydroxy-N-[(E)-[4-[2-(4-methylphenyl)sulfonylethynyl]phenyl]methylideneamino]benzamide?
The InChIKey is NKJQCTMDBWPGEP-MFKUBSTISA-N. The full InChI is InChI=1S/C23H17ClN2O4S/c1-16-2-9-20(10-3-16)31(29,30)13-12-17-4-6-18(7-5-17)15-25-26-23(28)19-8-11-22(27)21(24)14-19/h2-11,14-15,27H,1H3,(H,26,28)/b25-15+.
What are the key properties of 3-chloro-4-hydroxy-N-[(E)-[4-[2-(4-methylphenyl)sulfonylethynyl]phenyl]methylideneamino]benzamide?
3-chloro-4-hydroxy-N-[(E)-[4-[2-(4-methylphenyl)sulfonylethynyl]phenyl]methylideneamino]benzamide has a molecular weight of 452.92 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-hydroxy-N-[(E)-[4-[2-(4-methylphenyl)sulfonylethynyl]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 59092300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).