[4-[(4-sulfamoylphenyl)methyliminomethyl]phenyl] N-(benzenesulfonyl)carbamate

C21H19N3O6S2 — CID 102015744

IUPAC[4-[(4-sulfamoylphenyl)methyliminomethyl]phenyl] N-(benzenesulfonyl)carbamate
SMILESNS(=O)(=O)c1ccc(C/N=C/c2ccc(OC(=O)NS(=O)(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C21H19N3O6S2/c22-31(26,27)19-12-8-17(9-13-19)15-23-14-16-6-10-18(11-7-16)30-21(25)24-32(28,29)20-4-2-1-3-5-20/h1-14H,15H2,(H,24,25)(H2,22,26,27)/b23-14+
InChIKeyHOCUQTMLHAUMGV-OEAKJJBVSA-N
MW473.53 g/mol
LogP2.43
Rot. Bonds7

About [4-[(4-sulfamoylphenyl)methyliminomethyl]phenyl] N-(benzenesulfonyl)carbamate

[4-[(4-sulfamoylphenyl)methyliminomethyl]phenyl] N-(benzenesulfonyl)carbamate (PubChem CID 102015744) has the molecular formula C21H19N3O6S2 and a molecular weight of 473.53 g/mol. Its IUPAC name is [4-[(4-sulfamoylphenyl)methyliminomethyl]phenyl] N-(benzenesulfonyl)carbamate.

Molecular Properties

Compound Name[4-[(4-sulfamoylphenyl)methyliminomethyl]phenyl] N-(benzenesulfonyl)carbamate
PubChem CID102015744
Molecular FormulaC21H19N3O6S2
Molecular Weight473.53 g/mol
Exact Mass473.07
IUPAC Name[4-[(4-sulfamoylphenyl)methyliminomethyl]phenyl] N-(benzenesulfonyl)carbamate
SMILESNS(=O)(=O)c1ccc(C/N=C/c2ccc(OC(=O)NS(=O)(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C21H19N3O6S2/c22-31(26,27)19-12-8-17(9-13-19)15-23-14-16-6-10-18(11-7-16)30-21(25)24-32(28,29)20-4-2-1-3-5-20/h1-14H,15H2,(H,24,25)(H2,22,26,27)/b23-14+
InChIKeyHOCUQTMLHAUMGV-OEAKJJBVSA-N
XLogP2.43
TPSA144.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-sulfamoylphenyl)methyliminomethyl]phenyl] N-(benzenesulfonyl)carbamate?
The IUPAC name of [4-[(4-sulfamoylphenyl)methyliminomethyl]phenyl] N-(benzenesulfonyl)carbamate (CID 102015744) is [4-[(4-sulfamoylphenyl)methyliminomethyl]phenyl] N-(benzenesulfonyl)carbamate.
What is the SMILES notation for [4-[(4-sulfamoylphenyl)methyliminomethyl]phenyl] N-(benzenesulfonyl)carbamate?
The canonical SMILES for [4-[(4-sulfamoylphenyl)methyliminomethyl]phenyl] N-(benzenesulfonyl)carbamate is NS(=O)(=O)c1ccc(C/N=C/c2ccc(OC(=O)NS(=O)(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of [4-[(4-sulfamoylphenyl)methyliminomethyl]phenyl] N-(benzenesulfonyl)carbamate?
The InChIKey is HOCUQTMLHAUMGV-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H19N3O6S2/c22-31(26,27)19-12-8-17(9-13-19)15-23-14-16-6-10-18(11-7-16)30-21(25)24-32(28,29)20-4-2-1-3-5-20/h1-14H,15H2,(H,24,25)(H2,22,26,27)/b23-14+.
What are the key properties of [4-[(4-sulfamoylphenyl)methyliminomethyl]phenyl] N-(benzenesulfonyl)carbamate?
[4-[(4-sulfamoylphenyl)methyliminomethyl]phenyl] N-(benzenesulfonyl)carbamate has a molecular weight of 473.53 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-sulfamoylphenyl)methyliminomethyl]phenyl] N-(benzenesulfonyl)carbamate is sourced from PubChem (CID 102015744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).