2,3,6-trichloro-4-[[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]amino]phenolate

C20H14Cl3N2O3S- — CID 3637018

IUPAC2,3,6-trichloro-4-[[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]amino]phenolate
SMILESCc1ccc(S(=O)(=O)N=C(Nc2cc(Cl)c([O-])c(Cl)c2Cl)c2ccccc2)cc1
InChIInChI=1S/C20H15Cl3N2O3S/c1-12-7-9-14(10-8-12)29(27,28)25-20(13-5-3-2-4-6-13)24-16-11-15(21)19(26)18(23)17(16)22/h2-11,26H,1H3,(H,24,25)/p-1
InChIKeyWSBNYHUKYYSHMO-UHFFFAOYSA-M
MW468.77 g/mol
LogP5.28
Rot. Bonds4

About 2,3,6-trichloro-4-[[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]amino]phenolate

2,3,6-trichloro-4-[[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]amino]phenolate (PubChem CID 3637018) has the molecular formula C20H14Cl3N2O3S- and a molecular weight of 468.77 g/mol. Its IUPAC name is 2,3,6-trichloro-4-[[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]amino]phenolate.

Molecular Properties

Compound Name2,3,6-trichloro-4-[[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]amino]phenolate
PubChem CID3637018
Molecular FormulaC20H14Cl3N2O3S-
Molecular Weight468.77 g/mol
Exact Mass466.98
IUPAC Name2,3,6-trichloro-4-[[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]amino]phenolate
SMILESCc1ccc(S(=O)(=O)N=C(Nc2cc(Cl)c([O-])c(Cl)c2Cl)c2ccccc2)cc1
InChIInChI=1S/C20H15Cl3N2O3S/c1-12-7-9-14(10-8-12)29(27,28)25-20(13-5-3-2-4-6-13)24-16-11-15(21)19(26)18(23)17(16)22/h2-11,26H,1H3,(H,24,25)/p-1
InChIKeyWSBNYHUKYYSHMO-UHFFFAOYSA-M
XLogP5.28
TPSA81.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.77
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-(4-chlorophenyl)sulfonyl-N-(2-methylphenyl)benzenecarboximidamide
CID 2331143
N'-(benzenesulfonyl)-4-chloro-N-(2,4-dimethylphenyl)benzenecarboximidamide
CID 6343610
N'-(4-methylphenyl)sulfonyl-N-(4-sulfamoylphenyl)benzenecarboximidamide
CID 6143727
N'-(4-methylphenyl)sulfonyl-N-(2,3,5,6-tetrabromo-4-hydroxyphenyl)benzenecarboximidamide
CID 15517229
N-(2,4-dinitrophenyl)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide
CID 6536173
N'-(4-methylphenyl)sulfonyl-N-[4-[[4-[[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]amino]phenyl]methyl]phenyl]benzenecarboximidamide
CID 4704513
4-methyl-N'-(4-methylphenyl)sulfonyl-N-(2,3,5,6-tetrachloro-4-hydroxyphenyl)benzenecarboximidamide
CID 134878749
N-(3,5-ditert-butyl-4-hydroxyphenyl)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide
CID 34071712
N'-(4-fluorophenyl)sulfonyl-N-(2-methylphenyl)benzenecarboximidamide
CID 6195854
N-(benzenesulfonamido)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide
CID 11835108
N-(3,4-dimethyl-2-phenyloxadiazol-5-yl)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide
CID 21203335
N'-(benzenesulfonyl)-N-(2-methylquinolin-4-yl)benzenecarboximidamide
CID 4564027

Frequently Asked Questions

What is the IUPAC name of 2,3,6-trichloro-4-[[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]amino]phenolate?
The IUPAC name of 2,3,6-trichloro-4-[[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]amino]phenolate (CID 3637018) is 2,3,6-trichloro-4-[[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]amino]phenolate.
What is the SMILES notation for 2,3,6-trichloro-4-[[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]amino]phenolate?
The canonical SMILES for 2,3,6-trichloro-4-[[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]amino]phenolate is Cc1ccc(S(=O)(=O)N=C(Nc2cc(Cl)c([O-])c(Cl)c2Cl)c2ccccc2)cc1.
What is the InChIKey of 2,3,6-trichloro-4-[[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]amino]phenolate?
The InChIKey is WSBNYHUKYYSHMO-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H15Cl3N2O3S/c1-12-7-9-14(10-8-12)29(27,28)25-20(13-5-3-2-4-6-13)24-16-11-15(21)19(26)18(23)17(16)22/h2-11,26H,1H3,(H,24,25)/p-1.
What are the key properties of 2,3,6-trichloro-4-[[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]amino]phenolate?
2,3,6-trichloro-4-[[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]amino]phenolate has a molecular weight of 468.77 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trichloro-4-[[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]amino]phenolate is sourced from PubChem (CID 3637018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).