5-(benzylsulfamoyl)-2-hydroxy-N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]benzamide

C21H25N3O4S — CID 8978693

IUPAC5-(benzylsulfamoyl)-2-hydroxy-N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]benzamide
SMILESC[C@H]1CCC/C(=N/NC(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2O)C1
InChIInChI=1S/C21H25N3O4S/c1-15-6-5-9-17(12-15)23-24-21(26)19-13-18(10-11-20(19)25)29(27,28)22-14-16-7-3-2-4-8-16/h2-4,7-8,10-11,13,15,22,25H,5-6,9,12,14H2,1H3,(H,24,26)/b23-17-/t15-/m0/s1
InChIKeyQCBGKAVGAQSUNF-ADSWHHSESA-N
MW415.52 g/mol
LogP3.17
Rot. Bonds6

About 5-(benzylsulfamoyl)-2-hydroxy-N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]benzamide

5-(benzylsulfamoyl)-2-hydroxy-N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]benzamide (PubChem CID 8978693) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is 5-(benzylsulfamoyl)-2-hydroxy-N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]benzamide.

Molecular Properties

Compound Name5-(benzylsulfamoyl)-2-hydroxy-N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]benzamide
PubChem CID8978693
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name5-(benzylsulfamoyl)-2-hydroxy-N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]benzamide
SMILESC[C@H]1CCC/C(=N/NC(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2O)C1
InChIInChI=1S/C21H25N3O4S/c1-15-6-5-9-17(12-15)23-24-21(26)19-13-18(10-11-20(19)25)29(27,28)22-14-16-7-3-2-4-8-16/h2-4,7-8,10-11,13,15,22,25H,5-6,9,12,14H2,1H3,(H,24,26)/b23-17-/t15-/m0/s1
InChIKeyQCBGKAVGAQSUNF-ADSWHHSESA-N
XLogP3.17
TPSA107.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 5-(benzylsulfamoyl)-2-hydroxy-N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]benzamide?
The IUPAC name of 5-(benzylsulfamoyl)-2-hydroxy-N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]benzamide (CID 8978693) is 5-(benzylsulfamoyl)-2-hydroxy-N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]benzamide.
What is the SMILES notation for 5-(benzylsulfamoyl)-2-hydroxy-N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]benzamide?
The canonical SMILES for 5-(benzylsulfamoyl)-2-hydroxy-N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]benzamide is C[C@H]1CCC/C(=N/NC(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2O)C1.
What is the InChIKey of 5-(benzylsulfamoyl)-2-hydroxy-N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]benzamide?
The InChIKey is QCBGKAVGAQSUNF-ADSWHHSESA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-15-6-5-9-17(12-15)23-24-21(26)19-13-18(10-11-20(19)25)29(27,28)22-14-16-7-3-2-4-8-16/h2-4,7-8,10-11,13,15,22,25H,5-6,9,12,14H2,1H3,(H,24,26)/b23-17-/t15-/m0/s1.
What are the key properties of 5-(benzylsulfamoyl)-2-hydroxy-N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]benzamide?
5-(benzylsulfamoyl)-2-hydroxy-N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]benzamide has a molecular weight of 415.52 g/mol, XLogP of 3.17, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzylsulfamoyl)-2-hydroxy-N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]benzamide is sourced from PubChem (CID 8978693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).