N'-(4-methylphenyl)sulfonyl-N-(2,3,5,6-tetrabromo-4-hydroxyphenyl)benzenecarboximidamide

C20H14Br4N2O3S — CID 15517229

IUPACN'-(4-methylphenyl)sulfonyl-N-(2,3,5,6-tetrabromo-4-hydroxyphenyl)benzenecarboximidamide
SMILESCc1ccc(S(=O)(=O)/N=C(/Nc2c(Br)c(Br)c(O)c(Br)c2Br)c2ccccc2)cc1
InChIInChI=1S/C20H14Br4N2O3S/c1-11-7-9-13(10-8-11)30(28,29)26-20(12-5-3-2-4-6-12)25-18-14(21)16(23)19(27)17(24)15(18)22/h2-10,27H,1H3,(H,25,26)
InChIKeyPLEQZBXGNCGEHX-UHFFFAOYSA-N
MW682.03 g/mol
LogP7.00
Rot. Bonds4

About N'-(4-methylphenyl)sulfonyl-N-(2,3,5,6-tetrabromo-4-hydroxyphenyl)benzenecarboximidamide

N'-(4-methylphenyl)sulfonyl-N-(2,3,5,6-tetrabromo-4-hydroxyphenyl)benzenecarboximidamide (PubChem CID 15517229) has the molecular formula C20H14Br4N2O3S and a molecular weight of 682.03 g/mol. Its IUPAC name is N'-(4-methylphenyl)sulfonyl-N-(2,3,5,6-tetrabromo-4-hydroxyphenyl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-(4-methylphenyl)sulfonyl-N-(2,3,5,6-tetrabromo-4-hydroxyphenyl)benzenecarboximidamide
PubChem CID15517229
Molecular FormulaC20H14Br4N2O3S
Molecular Weight682.03 g/mol
Exact Mass677.75
IUPAC NameN'-(4-methylphenyl)sulfonyl-N-(2,3,5,6-tetrabromo-4-hydroxyphenyl)benzenecarboximidamide
SMILESCc1ccc(S(=O)(=O)/N=C(/Nc2c(Br)c(Br)c(O)c(Br)c2Br)c2ccccc2)cc1
InChIInChI=1S/C20H14Br4N2O3S/c1-11-7-9-13(10-8-11)30(28,29)26-20(12-5-3-2-4-6-12)25-18-14(21)16(23)19(27)17(24)15(18)22/h2-10,27H,1H3,(H,25,26)
InChIKeyPLEQZBXGNCGEHX-UHFFFAOYSA-N
XLogP7.00
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.03
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-(benzenesulfonyl)-N-(4-hydroxy-2,3,5,6-tetramethylphenyl)benzenecarboximidamide
CID 134879097
4-methyl-N'-(4-methylphenyl)sulfonyl-N-(2,3,5,6-tetrachloro-4-hydroxyphenyl)benzenecarboximidamide
CID 134878749
N'-(4-methylphenyl)sulfonyl-N-(4-sulfamoylphenyl)benzenecarboximidamide
CID 6143727
N-(3,5-ditert-butyl-4-hydroxyphenyl)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide
CID 34071712
N'-(4-methylphenyl)sulfonyl-N-[4-[[4-[[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]amino]phenyl]methyl]phenyl]benzenecarboximidamide
CID 4704513
N-(2,4-dinitrophenyl)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide
CID 6536173
2,3,6-trichloro-4-[[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]amino]phenolate
CID 3637018
1-(4-bromophenyl)-3-[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]thiourea
CID 2873060
N-(benzenesulfonamido)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide
CID 11835108
N'-(4-chlorophenyl)sulfonyl-N-(2-methylphenyl)benzenecarboximidamide
CID 2331143
N'-(4-fluorophenyl)sulfonyl-N-(2-methylphenyl)benzenecarboximidamide
CID 6195854
N'-(4-bromophenyl)sulfonyl-N-(2-iodophenyl)benzenecarboximidamide
CID 46368553

Frequently Asked Questions

What is the IUPAC name of N'-(4-methylphenyl)sulfonyl-N-(2,3,5,6-tetrabromo-4-hydroxyphenyl)benzenecarboximidamide?
The IUPAC name of N'-(4-methylphenyl)sulfonyl-N-(2,3,5,6-tetrabromo-4-hydroxyphenyl)benzenecarboximidamide (CID 15517229) is N'-(4-methylphenyl)sulfonyl-N-(2,3,5,6-tetrabromo-4-hydroxyphenyl)benzenecarboximidamide.
What is the SMILES notation for N'-(4-methylphenyl)sulfonyl-N-(2,3,5,6-tetrabromo-4-hydroxyphenyl)benzenecarboximidamide?
The canonical SMILES for N'-(4-methylphenyl)sulfonyl-N-(2,3,5,6-tetrabromo-4-hydroxyphenyl)benzenecarboximidamide is Cc1ccc(S(=O)(=O)/N=C(/Nc2c(Br)c(Br)c(O)c(Br)c2Br)c2ccccc2)cc1.
What is the InChIKey of N'-(4-methylphenyl)sulfonyl-N-(2,3,5,6-tetrabromo-4-hydroxyphenyl)benzenecarboximidamide?
The InChIKey is PLEQZBXGNCGEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Br4N2O3S/c1-11-7-9-13(10-8-11)30(28,29)26-20(12-5-3-2-4-6-12)25-18-14(21)16(23)19(27)17(24)15(18)22/h2-10,27H,1H3,(H,25,26).
What are the key properties of N'-(4-methylphenyl)sulfonyl-N-(2,3,5,6-tetrabromo-4-hydroxyphenyl)benzenecarboximidamide?
N'-(4-methylphenyl)sulfonyl-N-(2,3,5,6-tetrabromo-4-hydroxyphenyl)benzenecarboximidamide has a molecular weight of 682.03 g/mol, XLogP of 7.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-methylphenyl)sulfonyl-N-(2,3,5,6-tetrabromo-4-hydroxyphenyl)benzenecarboximidamide is sourced from PubChem (CID 15517229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).