N-benzyl-2-[4-[(E)-(4-bromophenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide

C22H18BrN5O2S2 — CID 155514801

IUPACN-benzyl-2-[4-[(E)-(4-bromophenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide
SMILESO=S(=O)(NCc1ccccc1)c1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccc(Br)cc1
InChIInChI=1S/C22H18BrN5O2S2/c23-18-12-10-17(11-13-18)14-24-28-21(26-27-22(28)31)19-8-4-5-9-20(19)32(29,30)25-15-16-6-2-1-3-7-16/h1-14,25H,15H2,(H,27,31)/b24-14+
InChIKeyFSILUXZMSXESHT-ZVHZXABRSA-N
MW528.46 g/mol
LogP4.73
Rot. Bonds7

About N-benzyl-2-[4-[(E)-(4-bromophenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide

N-benzyl-2-[4-[(E)-(4-bromophenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide (PubChem CID 155514801) has the molecular formula C22H18BrN5O2S2 and a molecular weight of 528.46 g/mol. Its IUPAC name is N-benzyl-2-[4-[(E)-(4-bromophenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-2-[4-[(E)-(4-bromophenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide
PubChem CID155514801
Molecular FormulaC22H18BrN5O2S2
Molecular Weight528.46 g/mol
Exact Mass527.01
IUPAC NameN-benzyl-2-[4-[(E)-(4-bromophenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide
SMILESO=S(=O)(NCc1ccccc1)c1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccc(Br)cc1
InChIInChI=1S/C22H18BrN5O2S2/c23-18-12-10-17(11-13-18)14-24-28-21(26-27-22(28)31)19-8-4-5-9-20(19)32(29,30)25-15-16-6-2-1-3-7-16/h1-14,25H,15H2,(H,27,31)/b24-14+
InChIKeyFSILUXZMSXESHT-ZVHZXABRSA-N
XLogP4.73
TPSA92.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.46
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-[(E)-(4-bromophenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide?
The IUPAC name of N-benzyl-2-[4-[(E)-(4-bromophenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide (CID 155514801) is N-benzyl-2-[4-[(E)-(4-bromophenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide.
What is the SMILES notation for N-benzyl-2-[4-[(E)-(4-bromophenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide?
The canonical SMILES for N-benzyl-2-[4-[(E)-(4-bromophenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide is O=S(=O)(NCc1ccccc1)c1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccc(Br)cc1.
What is the InChIKey of N-benzyl-2-[4-[(E)-(4-bromophenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide?
The InChIKey is FSILUXZMSXESHT-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H18BrN5O2S2/c23-18-12-10-17(11-13-18)14-24-28-21(26-27-22(28)31)19-8-4-5-9-20(19)32(29,30)25-15-16-6-2-1-3-7-16/h1-14,25H,15H2,(H,27,31)/b24-14+.
What are the key properties of N-benzyl-2-[4-[(E)-(4-bromophenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide?
N-benzyl-2-[4-[(E)-(4-bromophenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide has a molecular weight of 528.46 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-[(E)-(4-bromophenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 155514801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).