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

C22H24ClN3O4S — CID 155512564

IUPACN-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(cyclohexylsulfamoyl)benzamide
SMILESO=C(N/N=C1\CCc2c(Cl)ccc(O)c21)c1cccc(S(=O)(=O)NC2CCCCC2)c1
InChIInChI=1S/C22H24ClN3O4S/c23-18-10-12-20(27)21-17(18)9-11-19(21)24-25-22(28)14-5-4-8-16(13-14)31(29,30)26-15-6-2-1-3-7-15/h4-5,8,10,12-13,15,26-27H,1-3,6-7,9,11H2,(H,25,28)/b24-19+
InChIKeyPJTKEASKVGRQBX-LYBHJNIJSA-N
MW461.97 g/mol
LogP3.74
Rot. Bonds5

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

N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(cyclohexylsulfamoyl)benzamide (PubChem CID 155512564) has the molecular formula C22H24ClN3O4S and a molecular weight of 461.97 g/mol. Its IUPAC name is N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(cyclohexylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(cyclohexylsulfamoyl)benzamide
PubChem CID155512564
Molecular FormulaC22H24ClN3O4S
Molecular Weight461.97 g/mol
Exact Mass461.12
IUPAC NameN-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(cyclohexylsulfamoyl)benzamide
SMILESO=C(N/N=C1\CCc2c(Cl)ccc(O)c21)c1cccc(S(=O)(=O)NC2CCCCC2)c1
InChIInChI=1S/C22H24ClN3O4S/c23-18-10-12-20(27)21-17(18)9-11-19(21)24-25-22(28)14-5-4-8-16(13-14)31(29,30)26-15-6-2-1-3-7-15/h4-5,8,10,12-13,15,26-27H,1-3,6-7,9,11H2,(H,25,28)/b24-19+
InChIKeyPJTKEASKVGRQBX-LYBHJNIJSA-N
XLogP3.74
TPSA107.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.97
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(cyclohexylsulfamoyl)benzamide?
The IUPAC name of N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(cyclohexylsulfamoyl)benzamide (CID 155512564) is N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(cyclohexylsulfamoyl)benzamide.
What is the SMILES notation for N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(cyclohexylsulfamoyl)benzamide?
The canonical SMILES for N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(cyclohexylsulfamoyl)benzamide is O=C(N/N=C1\CCc2c(Cl)ccc(O)c21)c1cccc(S(=O)(=O)NC2CCCCC2)c1.
What is the InChIKey of N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(cyclohexylsulfamoyl)benzamide?
The InChIKey is PJTKEASKVGRQBX-LYBHJNIJSA-N. The full InChI is InChI=1S/C22H24ClN3O4S/c23-18-10-12-20(27)21-17(18)9-11-19(21)24-25-22(28)14-5-4-8-16(13-14)31(29,30)26-15-6-2-1-3-7-15/h4-5,8,10,12-13,15,26-27H,1-3,6-7,9,11H2,(H,25,28)/b24-19+.
What are the key properties of N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(cyclohexylsulfamoyl)benzamide?
N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(cyclohexylsulfamoyl)benzamide has a molecular weight of 461.97 g/mol, XLogP of 3.74, 5 rotatable bonds, 3 hydrogen bond donors, and 5 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-(cyclohexylsulfamoyl)benzamide is sourced from PubChem (CID 155512564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).