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

C20H22ClN3O4S — CID 155542865

IUPACN-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(diethylsulfamoyl)benzamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C2\CCc3c(Cl)ccc(O)c32)c1
InChIInChI=1S/C20H22ClN3O4S/c1-3-24(4-2)29(27,28)14-7-5-6-13(12-14)20(26)23-22-17-10-8-15-16(21)9-11-18(25)19(15)17/h5-7,9,11-12,25H,3-4,8,10H2,1-2H3,(H,23,26)/b22-17+
InChIKeyCASNVWPDSVEFFG-OQKWZONESA-N
MW435.93 g/mol
LogP3.16
Rot. Bonds6

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

N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(diethylsulfamoyl)benzamide (PubChem CID 155542865) has the molecular formula C20H22ClN3O4S and a molecular weight of 435.93 g/mol. Its IUPAC name is N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(diethylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(diethylsulfamoyl)benzamide
PubChem CID155542865
Molecular FormulaC20H22ClN3O4S
Molecular Weight435.93 g/mol
Exact Mass435.10
IUPAC NameN-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(diethylsulfamoyl)benzamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C2\CCc3c(Cl)ccc(O)c32)c1
InChIInChI=1S/C20H22ClN3O4S/c1-3-24(4-2)29(27,28)14-7-5-6-13(12-14)20(26)23-22-17-10-8-15-16(21)9-11-18(25)19(15)17/h5-7,9,11-12,25H,3-4,8,10H2,1-2H3,(H,23,26)/b22-17+
InChIKeyCASNVWPDSVEFFG-OQKWZONESA-N
XLogP3.16
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 53.16
H-Bond Donors ≤ 52
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-(diethylsulfamoyl)benzamide?
The IUPAC name of N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(diethylsulfamoyl)benzamide (CID 155542865) is N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(diethylsulfamoyl)benzamide.
What is the SMILES notation for N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(diethylsulfamoyl)benzamide?
The canonical SMILES for N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(diethylsulfamoyl)benzamide is CCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C2\CCc3c(Cl)ccc(O)c32)c1.
What is the InChIKey of N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(diethylsulfamoyl)benzamide?
The InChIKey is CASNVWPDSVEFFG-OQKWZONESA-N. The full InChI is InChI=1S/C20H22ClN3O4S/c1-3-24(4-2)29(27,28)14-7-5-6-13(12-14)20(26)23-22-17-10-8-15-16(21)9-11-18(25)19(15)17/h5-7,9,11-12,25H,3-4,8,10H2,1-2H3,(H,23,26)/b22-17+.
What are the key properties of N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(diethylsulfamoyl)benzamide?
N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(diethylsulfamoyl)benzamide has a molecular weight of 435.93 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 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-(diethylsulfamoyl)benzamide is sourced from PubChem (CID 155542865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).