N-[4-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]phenyl]sulfonylbenzamide

C23H15ClN2O5S — CID 90845231

IUPACN-[4-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]phenyl]sulfonylbenzamide
SMILESO=C(NS(=O)(=O)c1ccc(/N=C2/C(=O)c3ccccc3C(=O)C2Cl)cc1)c1ccccc1
InChIInChI=1S/C23H15ClN2O5S/c24-19-20(22(28)18-9-5-4-8-17(18)21(19)27)25-15-10-12-16(13-11-15)32(30,31)26-23(29)14-6-2-1-3-7-14/h1-13,19H,(H,26,29)/b25-20+
InChIKeyLRMOONCZGCNJCB-LKUDQCMESA-N
MW466.90 g/mol
LogP3.56
Rot. Bonds4

About N-[4-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]phenyl]sulfonylbenzamide

N-[4-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]phenyl]sulfonylbenzamide (PubChem CID 90845231) has the molecular formula C23H15ClN2O5S and a molecular weight of 466.90 g/mol. Its IUPAC name is N-[4-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]phenyl]sulfonylbenzamide.

Molecular Properties

Compound NameN-[4-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]phenyl]sulfonylbenzamide
PubChem CID90845231
Molecular FormulaC23H15ClN2O5S
Molecular Weight466.90 g/mol
Exact Mass466.04
IUPAC NameN-[4-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]phenyl]sulfonylbenzamide
SMILESO=C(NS(=O)(=O)c1ccc(/N=C2/C(=O)c3ccccc3C(=O)C2Cl)cc1)c1ccccc1
InChIInChI=1S/C23H15ClN2O5S/c24-19-20(22(28)18-9-5-4-8-17(18)21(19)27)25-15-10-12-16(13-11-15)32(30,31)26-23(29)14-6-2-1-3-7-14/h1-13,19H,(H,26,29)/b25-20+
InChIKeyLRMOONCZGCNJCB-LKUDQCMESA-N
XLogP3.56
TPSA109.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.90
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[7-(benzoylsulfamoyl)-9-oxofluoren-2-yl]sulfonylbenzamide
CID 2294379
lithium;hydride;N-(4-methylphenyl)sulfonylbenzamide
CID 173095463
N-(benzenesulfonyl)-4-chlorobenzamide
CID 2355220
(2R)-2-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]butanedioic acid
CID 7068180
(2S)-2-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]butanedioic acid
CID 7068178
4-amino-N-(benzenesulfonyl)benzamide
CID 12876556
4-N-(benzenesulfonyl)-1-N-methylbenzene-1,4-dicarboxamide
CID 90126567
N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[(3-methyl-1,4-dioxonaphthalen-2-ylidene)amino]benzenesulfonamide
CID 123769723
N-[4-[(5-chlorothiophen-2-yl)sulfonylamino]phenyl]sulfonylbenzamide
CID 22772945
N-[4-(dimethylcarbamoylamino)phenyl]sulfonylbenzamide;ethane;methane
CID 160542881
N-(benzenesulfonyl)-3,4-dichlorobenzamide
CID 47108670
4-phenoxy-N-(4-phenylphenyl)sulfonylbenzamide
CID 53473228

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]phenyl]sulfonylbenzamide?
The IUPAC name of N-[4-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]phenyl]sulfonylbenzamide (CID 90845231) is N-[4-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]phenyl]sulfonylbenzamide.
What is the SMILES notation for N-[4-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]phenyl]sulfonylbenzamide?
The canonical SMILES for N-[4-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]phenyl]sulfonylbenzamide is O=C(NS(=O)(=O)c1ccc(/N=C2/C(=O)c3ccccc3C(=O)C2Cl)cc1)c1ccccc1.
What is the InChIKey of N-[4-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]phenyl]sulfonylbenzamide?
The InChIKey is LRMOONCZGCNJCB-LKUDQCMESA-N. The full InChI is InChI=1S/C23H15ClN2O5S/c24-19-20(22(28)18-9-5-4-8-17(18)21(19)27)25-15-10-12-16(13-11-15)32(30,31)26-23(29)14-6-2-1-3-7-14/h1-13,19H,(H,26,29)/b25-20+.
What are the key properties of N-[4-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]phenyl]sulfonylbenzamide?
N-[4-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]phenyl]sulfonylbenzamide has a molecular weight of 466.90 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]phenyl]sulfonylbenzamide is sourced from PubChem (CID 90845231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).