4-bromo-N-[[5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]methyl]benzenesulfonamide

C16H12BrN3O6S — CID 126190516

IUPAC4-bromo-N-[[5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]methyl]benzenesulfonamide
SMILESO=C1NC(=O)C(=Cc2ccc(CNS(=O)(=O)c3ccc(Br)cc3)o2)C(=O)N1
InChIInChI=1S/C16H12BrN3O6S/c17-9-1-5-12(6-2-9)27(24,25)18-8-11-4-3-10(26-11)7-13-14(21)19-16(23)20-15(13)22/h1-7,18H,8H2,(H2,19,20,21,22,23)
InChIKeyVRBJACQJJRWHMM-UHFFFAOYSA-N
MW454.26 g/mol
LogP1.27
Rot. Bonds5

About 4-bromo-N-[[5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]methyl]benzenesulfonamide

4-bromo-N-[[5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]methyl]benzenesulfonamide (PubChem CID 126190516) has the molecular formula C16H12BrN3O6S and a molecular weight of 454.26 g/mol. Its IUPAC name is 4-bromo-N-[[5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[[5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]methyl]benzenesulfonamide
PubChem CID126190516
Molecular FormulaC16H12BrN3O6S
Molecular Weight454.26 g/mol
Exact Mass452.96
IUPAC Name4-bromo-N-[[5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]methyl]benzenesulfonamide
SMILESO=C1NC(=O)C(=Cc2ccc(CNS(=O)(=O)c3ccc(Br)cc3)o2)C(=O)N1
InChIInChI=1S/C16H12BrN3O6S/c17-9-1-5-12(6-2-9)27(24,25)18-8-11-4-3-10(26-11)7-13-14(21)19-16(23)20-15(13)22/h1-7,18H,8H2,(H2,19,20,21,22,23)
InChIKeyVRBJACQJJRWHMM-UHFFFAOYSA-N
XLogP1.27
TPSA134.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.26
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[[5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]methyl]benzenesulfonamide (CID 126190516) is 4-bromo-N-[[5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[[5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[[5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]methyl]benzenesulfonamide is O=C1NC(=O)C(=Cc2ccc(CNS(=O)(=O)c3ccc(Br)cc3)o2)C(=O)N1.
What is the InChIKey of 4-bromo-N-[[5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]methyl]benzenesulfonamide?
The InChIKey is VRBJACQJJRWHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O6S/c17-9-1-5-12(6-2-9)27(24,25)18-8-11-4-3-10(26-11)7-13-14(21)19-16(23)20-15(13)22/h1-7,18H,8H2,(H2,19,20,21,22,23).
What are the key properties of 4-bromo-N-[[5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]methyl]benzenesulfonamide?
4-bromo-N-[[5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]methyl]benzenesulfonamide has a molecular weight of 454.26 g/mol, XLogP of 1.27, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 126190516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).