N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-[(2,5-dimethoxyphenyl)sulfamoyl]benzamide

C24H22ClN3O6S — CID 155543040

IUPACN-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-[(2,5-dimethoxyphenyl)sulfamoyl]benzamide
SMILESCOc1ccc(OC)c(NS(=O)(=O)c2cccc(C(=O)N/N=C3\CCc4c(Cl)ccc(O)c43)c2)c1
InChIInChI=1S/C24H22ClN3O6S/c1-33-15-6-11-22(34-2)20(13-15)28-35(31,32)16-5-3-4-14(12-16)24(30)27-26-19-9-7-17-18(25)8-10-21(29)23(17)19/h3-6,8,10-13,28-29H,7,9H2,1-2H3,(H,27,30)/b26-19+
InChIKeyCYHVYGKXJNPQSH-LGUFXXKBSA-N
MW515.98 g/mol
LogP3.94
Rot. Bonds7

About N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-[(2,5-dimethoxyphenyl)sulfamoyl]benzamide

N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-[(2,5-dimethoxyphenyl)sulfamoyl]benzamide (PubChem CID 155543040) has the molecular formula C24H22ClN3O6S and a molecular weight of 515.98 g/mol. Its IUPAC name is N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-[(2,5-dimethoxyphenyl)sulfamoyl]benzamide.

Molecular Properties

Compound NameN-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-[(2,5-dimethoxyphenyl)sulfamoyl]benzamide
PubChem CID155543040
Molecular FormulaC24H22ClN3O6S
Molecular Weight515.98 g/mol
Exact Mass515.09
IUPAC NameN-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-[(2,5-dimethoxyphenyl)sulfamoyl]benzamide
SMILESCOc1ccc(OC)c(NS(=O)(=O)c2cccc(C(=O)N/N=C3\CCc4c(Cl)ccc(O)c43)c2)c1
InChIInChI=1S/C24H22ClN3O6S/c1-33-15-6-11-22(34-2)20(13-15)28-35(31,32)16-5-3-4-14(12-16)24(30)27-26-19-9-7-17-18(25)8-10-21(29)23(17)19/h3-6,8,10-13,28-29H,7,9H2,1-2H3,(H,27,30)/b26-19+
InChIKeyCYHVYGKXJNPQSH-LGUFXXKBSA-N
XLogP3.94
TPSA126.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.98
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-4-[(2,5-dimethoxyphenyl)sulfamoyl]benzamide
CID 155553021
4-[(2,5-dimethoxyphenyl)sulfamoyl]-N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]benzamide
CID 155564275
N-(2,5-dimethoxyphenyl)-3-(hydrazinecarbonyl)benzenesulfonamide
CID 100657262
3-[(2,5-dimethoxyphenyl)sulfamoyl]-N-(2-methoxyethyl)benzamide
CID 109063687
N-[(Z)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-3-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 136772598
3-[(2,5-dimethoxyphenyl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 55878516
N-(2,5-dimethoxyphenyl)-3-[(4-fluorophenyl)sulfamoyl]benzamide
CID 94788763
3-[(5-chloro-2-methoxyphenyl)sulfamoyl]-N-propan-2-ylbenzamide
CID 46652166
3-[(2-chlorophenyl)sulfamoyl]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 2327297
3-[(4-methoxyphenyl)sulfamoyl]-N-(6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino)benzamide
CID 3893125
N-(2,5-dimethoxyphenyl)-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 95254693
3-[(2-methoxyphenyl)sulfamoyl]-N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]benzamide
CID 9060937

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-[(2,5-dimethoxyphenyl)sulfamoyl]benzamide?
The IUPAC name of N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-[(2,5-dimethoxyphenyl)sulfamoyl]benzamide (CID 155543040) is N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-[(2,5-dimethoxyphenyl)sulfamoyl]benzamide.
What is the SMILES notation for N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-[(2,5-dimethoxyphenyl)sulfamoyl]benzamide?
The canonical SMILES for N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-[(2,5-dimethoxyphenyl)sulfamoyl]benzamide is COc1ccc(OC)c(NS(=O)(=O)c2cccc(C(=O)N/N=C3\CCc4c(Cl)ccc(O)c43)c2)c1.
What is the InChIKey of N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-[(2,5-dimethoxyphenyl)sulfamoyl]benzamide?
The InChIKey is CYHVYGKXJNPQSH-LGUFXXKBSA-N. The full InChI is InChI=1S/C24H22ClN3O6S/c1-33-15-6-11-22(34-2)20(13-15)28-35(31,32)16-5-3-4-14(12-16)24(30)27-26-19-9-7-17-18(25)8-10-21(29)23(17)19/h3-6,8,10-13,28-29H,7,9H2,1-2H3,(H,27,30)/b26-19+.
What are the key properties of N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-[(2,5-dimethoxyphenyl)sulfamoyl]benzamide?
N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-[(2,5-dimethoxyphenyl)sulfamoyl]benzamide has a molecular weight of 515.98 g/mol, XLogP of 3.94, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-[(2,5-dimethoxyphenyl)sulfamoyl]benzamide is sourced from PubChem (CID 155543040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).