[4-[(4-aminoperoxysulfanyloxy-3-bromophenyl)-(1,2,4-triazol-1-yl)methyl]-2-bromophenyl] sulfamate

C15H13Br2N5O6S2 — CID 21044453

IUPAC[4-[(4-aminoperoxysulfanyloxy-3-bromophenyl)-(1,2,4-triazol-1-yl)methyl]-2-bromophenyl] sulfamate
SMILESNOOSOc1ccc(C(c2ccc(OS(N)(=O)=O)c(Br)c2)n2cncn2)cc1Br
InChIInChI=1S/C15H13Br2N5O6S2/c16-11-5-9(1-3-13(11)25-29-28-27-18)15(22-8-20-7-21-22)10-2-4-14(12(17)6-10)26-30(19,23)24/h1-8,15H,18H2,(H2,19,23,24)
InChIKeyMNQNDXJJBZLTQE-UHFFFAOYSA-N
MW583.24 g/mol
LogP2.79
Rot. Bonds9

About [4-[(4-aminoperoxysulfanyloxy-3-bromophenyl)-(1,2,4-triazol-1-yl)methyl]-2-bromophenyl] sulfamate

[4-[(4-aminoperoxysulfanyloxy-3-bromophenyl)-(1,2,4-triazol-1-yl)methyl]-2-bromophenyl] sulfamate (PubChem CID 21044453) has the molecular formula C15H13Br2N5O6S2 and a molecular weight of 583.24 g/mol. Its IUPAC name is [4-[(4-aminoperoxysulfanyloxy-3-bromophenyl)-(1,2,4-triazol-1-yl)methyl]-2-bromophenyl] sulfamate.

Molecular Properties

Compound Name[4-[(4-aminoperoxysulfanyloxy-3-bromophenyl)-(1,2,4-triazol-1-yl)methyl]-2-bromophenyl] sulfamate
PubChem CID21044453
Molecular FormulaC15H13Br2N5O6S2
Molecular Weight583.24 g/mol
Exact Mass580.87
IUPAC Name[4-[(4-aminoperoxysulfanyloxy-3-bromophenyl)-(1,2,4-triazol-1-yl)methyl]-2-bromophenyl] sulfamate
SMILESNOOSOc1ccc(C(c2ccc(OS(N)(=O)=O)c(Br)c2)n2cncn2)cc1Br
InChIInChI=1S/C15H13Br2N5O6S2/c16-11-5-9(1-3-13(11)25-29-28-27-18)15(22-8-20-7-21-22)10-2-4-14(12(17)6-10)26-30(19,23)24/h1-8,15H,18H2,(H2,19,23,24)
InChIKeyMNQNDXJJBZLTQE-UHFFFAOYSA-N
XLogP2.79
TPSA153.81 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.24
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,6-dibromo-4-[(3,5-dibromo-4-hydroxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenol
CID 21044463
4-[3-(4-aminoperoxysulfanyloxy-3-bromophenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile;4-[3-(4-aminoperoxysulfanyloxyphenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile;4-[3-(3-bromo-4-hydroxyphenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile;4-[3-(4-hydroxyphenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile
CID 158944093
(2-bromo-4-phenylphenyl) sulfamate
CID 23508489
1-[bis[4-(nitrosomethyl)phenyl]methyl]-1,2,4-triazole
CID 91266908
1-(3-bromo-4-methoxyphenyl)-2,2,2-trifluoroethanesulfonamide
CID 114827602
4-[(4-aminophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile
CID 163713823
2-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]propan-1-amine
CID 117451104
2-methoxy-5-sulfamoyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 16574206
N-(2-fluoro-4-sulfamoylphenyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 61130531
1-[3-[(4-aminoperoxysulfanyloxy-3-chlorophenyl)sulfanylmethyl]-5-(1,2,4-triazol-1-yl)phenyl]cyclobutane-1-carbonitrile
CID 58880284
5-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole;6-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole
CID 157478030
4-[(2-bromophenyl)-(1,2,4-triazol-1-yl)methyl]-2,6-ditert-butylphenol
CID 146170306

Frequently Asked Questions

What is the IUPAC name of [4-[(4-aminoperoxysulfanyloxy-3-bromophenyl)-(1,2,4-triazol-1-yl)methyl]-2-bromophenyl] sulfamate?
The IUPAC name of [4-[(4-aminoperoxysulfanyloxy-3-bromophenyl)-(1,2,4-triazol-1-yl)methyl]-2-bromophenyl] sulfamate (CID 21044453) is [4-[(4-aminoperoxysulfanyloxy-3-bromophenyl)-(1,2,4-triazol-1-yl)methyl]-2-bromophenyl] sulfamate.
What is the SMILES notation for [4-[(4-aminoperoxysulfanyloxy-3-bromophenyl)-(1,2,4-triazol-1-yl)methyl]-2-bromophenyl] sulfamate?
The canonical SMILES for [4-[(4-aminoperoxysulfanyloxy-3-bromophenyl)-(1,2,4-triazol-1-yl)methyl]-2-bromophenyl] sulfamate is NOOSOc1ccc(C(c2ccc(OS(N)(=O)=O)c(Br)c2)n2cncn2)cc1Br.
What is the InChIKey of [4-[(4-aminoperoxysulfanyloxy-3-bromophenyl)-(1,2,4-triazol-1-yl)methyl]-2-bromophenyl] sulfamate?
The InChIKey is MNQNDXJJBZLTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2N5O6S2/c16-11-5-9(1-3-13(11)25-29-28-27-18)15(22-8-20-7-21-22)10-2-4-14(12(17)6-10)26-30(19,23)24/h1-8,15H,18H2,(H2,19,23,24).
What are the key properties of [4-[(4-aminoperoxysulfanyloxy-3-bromophenyl)-(1,2,4-triazol-1-yl)methyl]-2-bromophenyl] sulfamate?
[4-[(4-aminoperoxysulfanyloxy-3-bromophenyl)-(1,2,4-triazol-1-yl)methyl]-2-bromophenyl] sulfamate has a molecular weight of 583.24 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-aminoperoxysulfanyloxy-3-bromophenyl)-(1,2,4-triazol-1-yl)methyl]-2-bromophenyl] sulfamate is sourced from PubChem (CID 21044453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).