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

C17H16ClN3O4S — CID 155514054

IUPACN-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(methylsulfamoyl)benzamide
SMILESCNS(=O)(=O)c1cccc(C(=O)N/N=C2\CCc3c(Cl)ccc(O)c32)c1
InChIInChI=1S/C17H16ClN3O4S/c1-19-26(24,25)11-4-2-3-10(9-11)17(23)21-20-14-7-5-12-13(18)6-8-15(22)16(12)14/h2-4,6,8-9,19,22H,5,7H2,1H3,(H,21,23)/b20-14+
InChIKeyZFFLKHALTJNPFU-XSFVSMFZSA-N
MW393.85 g/mol
LogP2.03
Rot. Bonds4

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

N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(methylsulfamoyl)benzamide (PubChem CID 155514054) has the molecular formula C17H16ClN3O4S and a molecular weight of 393.85 g/mol. Its IUPAC name is N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(methylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(methylsulfamoyl)benzamide
PubChem CID155514054
Molecular FormulaC17H16ClN3O4S
Molecular Weight393.85 g/mol
Exact Mass393.06
IUPAC NameN-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(methylsulfamoyl)benzamide
SMILESCNS(=O)(=O)c1cccc(C(=O)N/N=C2\CCc3c(Cl)ccc(O)c32)c1
InChIInChI=1S/C17H16ClN3O4S/c1-19-26(24,25)11-4-2-3-10(9-11)17(23)21-20-14-7-5-12-13(18)6-8-15(22)16(12)14/h2-4,6,8-9,19,22H,5,7H2,1H3,(H,21,23)/b20-14+
InChIKeyZFFLKHALTJNPFU-XSFVSMFZSA-N
XLogP2.03
TPSA107.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.85
LogP ≤ 52.03
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-(methylsulfamoyl)benzamide?
The IUPAC name of N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(methylsulfamoyl)benzamide (CID 155514054) is N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(methylsulfamoyl)benzamide.
What is the SMILES notation for N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(methylsulfamoyl)benzamide?
The canonical SMILES for N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(methylsulfamoyl)benzamide is CNS(=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-(methylsulfamoyl)benzamide?
The InChIKey is ZFFLKHALTJNPFU-XSFVSMFZSA-N. The full InChI is InChI=1S/C17H16ClN3O4S/c1-19-26(24,25)11-4-2-3-10(9-11)17(23)21-20-14-7-5-12-13(18)6-8-15(22)16(12)14/h2-4,6,8-9,19,22H,5,7H2,1H3,(H,21,23)/b20-14+.
What are the key properties of N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(methylsulfamoyl)benzamide?
N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(methylsulfamoyl)benzamide has a molecular weight of 393.85 g/mol, XLogP of 2.03, 4 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-(methylsulfamoyl)benzamide is sourced from PubChem (CID 155514054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).