N-[3-bromo-4-(4-iodophenoxy)phenyl]-3,5-dichloro-4-(2-chloro-4-nitrophenoxy)benzenesulfonamide

C24H13BrCl3IN2O6S — CID 59982364

IUPACN-[3-bromo-4-(4-iodophenoxy)phenyl]-3,5-dichloro-4-(2-chloro-4-nitrophenoxy)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Oc2c(Cl)cc(S(=O)(=O)Nc3ccc(Oc4ccc(I)cc4)c(Br)c3)cc2Cl)c(Cl)c1
InChIInChI=1S/C24H13BrCl3IN2O6S/c25-18-9-14(3-7-22(18)36-16-5-1-13(29)2-6-16)30-38(34,35)17-11-20(27)24(21(28)12-17)37-23-8-4-15(31(32)33)10-19(23)26/h1-12,30H
InChIKeyVXCFAAKLULOSMX-UHFFFAOYSA-N
MW770.61 g/mol
LogP9.31
Rot. Bonds8

About N-[3-bromo-4-(4-iodophenoxy)phenyl]-3,5-dichloro-4-(2-chloro-4-nitrophenoxy)benzenesulfonamide

N-[3-bromo-4-(4-iodophenoxy)phenyl]-3,5-dichloro-4-(2-chloro-4-nitrophenoxy)benzenesulfonamide (PubChem CID 59982364) has the molecular formula C24H13BrCl3IN2O6S and a molecular weight of 770.61 g/mol. Its IUPAC name is N-[3-bromo-4-(4-iodophenoxy)phenyl]-3,5-dichloro-4-(2-chloro-4-nitrophenoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-bromo-4-(4-iodophenoxy)phenyl]-3,5-dichloro-4-(2-chloro-4-nitrophenoxy)benzenesulfonamide
PubChem CID59982364
Molecular FormulaC24H13BrCl3IN2O6S
Molecular Weight770.61 g/mol
Exact Mass767.78
IUPAC NameN-[3-bromo-4-(4-iodophenoxy)phenyl]-3,5-dichloro-4-(2-chloro-4-nitrophenoxy)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Oc2c(Cl)cc(S(=O)(=O)Nc3ccc(Oc4ccc(I)cc4)c(Br)c3)cc2Cl)c(Cl)c1
InChIInChI=1S/C24H13BrCl3IN2O6S/c25-18-9-14(3-7-22(18)36-16-5-1-13(29)2-6-16)30-38(34,35)17-11-20(27)24(21(28)12-17)37-23-8-4-15(31(32)33)10-19(23)26/h1-12,30H
InChIKeyVXCFAAKLULOSMX-UHFFFAOYSA-N
XLogP9.31
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.61
LogP ≤ 59.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,5-dichloro-4-(2-chloro-4-nitrophenoxy)-N-(3-methylsulfonylphenyl)benzenesulfonamide
CID 59982386
3,5-dichloro-4-(2-chloro-4-nitrophenoxy)-N-(2-methyl-1H-indol-5-yl)benzenesulfonamide
CID 59982329
3,5-dichloro-4-(2-chloro-4-nitrophenoxy)-N-pyridin-3-ylbenzenesulfonamide
CID 59982411
N-[5-[[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylamino]-2-(fluoromethoxy)phenyl]-2-fluoroacetamide
CID 142989219
4-(2-chlorophenoxy)-N-(4-nitrophenyl)benzenesulfonamide
CID 3535744
1,3-dichloro-2-(2-chloro-4-nitrophenoxy)-5-methylsulfonylbenzene
CID 59982347
1-[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylpyrrolidine
CID 2798215
2-(2-bromo-4-methoxyphenoxy)-1,3-dichloro-5-nitrobenzene
CID 106891273
3-chloro-4-(4-nitrophenoxy)benzenesulfonyl chloride
CID 12505133
2-chloro-1-(2,4-dibromophenoxy)-4-nitrobenzene
CID 5161397
2-bromo-1-(3,4-dichlorophenoxy)-4-nitrobenzene
CID 1491144
N-(3-bromophenyl)-3-chloro-4-[4-nitro-2-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 59982447

Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-4-(4-iodophenoxy)phenyl]-3,5-dichloro-4-(2-chloro-4-nitrophenoxy)benzenesulfonamide?
The IUPAC name of N-[3-bromo-4-(4-iodophenoxy)phenyl]-3,5-dichloro-4-(2-chloro-4-nitrophenoxy)benzenesulfonamide (CID 59982364) is N-[3-bromo-4-(4-iodophenoxy)phenyl]-3,5-dichloro-4-(2-chloro-4-nitrophenoxy)benzenesulfonamide.
What is the SMILES notation for N-[3-bromo-4-(4-iodophenoxy)phenyl]-3,5-dichloro-4-(2-chloro-4-nitrophenoxy)benzenesulfonamide?
The canonical SMILES for N-[3-bromo-4-(4-iodophenoxy)phenyl]-3,5-dichloro-4-(2-chloro-4-nitrophenoxy)benzenesulfonamide is O=[N+]([O-])c1ccc(Oc2c(Cl)cc(S(=O)(=O)Nc3ccc(Oc4ccc(I)cc4)c(Br)c3)cc2Cl)c(Cl)c1.
What is the InChIKey of N-[3-bromo-4-(4-iodophenoxy)phenyl]-3,5-dichloro-4-(2-chloro-4-nitrophenoxy)benzenesulfonamide?
The InChIKey is VXCFAAKLULOSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13BrCl3IN2O6S/c25-18-9-14(3-7-22(18)36-16-5-1-13(29)2-6-16)30-38(34,35)17-11-20(27)24(21(28)12-17)37-23-8-4-15(31(32)33)10-19(23)26/h1-12,30H.
What are the key properties of N-[3-bromo-4-(4-iodophenoxy)phenyl]-3,5-dichloro-4-(2-chloro-4-nitrophenoxy)benzenesulfonamide?
N-[3-bromo-4-(4-iodophenoxy)phenyl]-3,5-dichloro-4-(2-chloro-4-nitrophenoxy)benzenesulfonamide has a molecular weight of 770.61 g/mol, XLogP of 9.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-4-(4-iodophenoxy)phenyl]-3,5-dichloro-4-(2-chloro-4-nitrophenoxy)benzenesulfonamide is sourced from PubChem (CID 59982364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).