N-(3,5-ditert-butyl-4-hydroxyphenyl)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide

C28H34N2O3S — CID 34071712

IUPACN-(3,5-ditert-butyl-4-hydroxyphenyl)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide
SMILESCc1ccc(S(=O)(=O)N=C(Nc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2ccccc2)cc1
InChIInChI=1S/C28H34N2O3S/c1-19-13-15-22(16-14-19)34(32,33)30-26(20-11-9-8-10-12-20)29-21-17-23(27(2,3)4)25(31)24(18-21)28(5,6)7/h8-18,31H,1-7H3,(H,29,30)
InChIKeyTVFDRRIFHHCZNY-UHFFFAOYSA-N
MW478.66 g/mol
LogP6.54
Rot. Bonds4

About N-(3,5-ditert-butyl-4-hydroxyphenyl)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide

N-(3,5-ditert-butyl-4-hydroxyphenyl)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide (PubChem CID 34071712) has the molecular formula C28H34N2O3S and a molecular weight of 478.66 g/mol. Its IUPAC name is N-(3,5-ditert-butyl-4-hydroxyphenyl)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide.

Molecular Properties

Compound NameN-(3,5-ditert-butyl-4-hydroxyphenyl)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide
PubChem CID34071712
Molecular FormulaC28H34N2O3S
Molecular Weight478.66 g/mol
Exact Mass478.23
IUPAC NameN-(3,5-ditert-butyl-4-hydroxyphenyl)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide
SMILESCc1ccc(S(=O)(=O)N=C(Nc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2ccccc2)cc1
InChIInChI=1S/C28H34N2O3S/c1-19-13-15-22(16-14-19)34(32,33)30-26(20-11-9-8-10-12-20)29-21-17-23(27(2,3)4)25(31)24(18-21)28(5,6)7/h8-18,31H,1-7H3,(H,29,30)
InChIKeyTVFDRRIFHHCZNY-UHFFFAOYSA-N
XLogP6.54
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.66
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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'-(4-chlorophenyl)sulfonyl-N-(3,5-ditert-butyl-4-hydroxyphenyl)benzenecarboximidamide
CID 34071723
N'-(4-methylphenyl)sulfonyl-N-(4-sulfamoylphenyl)benzenecarboximidamide
CID 6143727
N'-(4-methylphenyl)sulfonyl-N-[4-[[4-[[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]amino]phenyl]methyl]phenyl]benzenecarboximidamide
CID 4704513
N'-(4-methylphenyl)sulfonyl-N-(2,3,5,6-tetrabromo-4-hydroxyphenyl)benzenecarboximidamide
CID 15517229
N'-(4-methylphenyl)sulfonyl-4-nitro-N-phenylbenzenecarboximidamide
CID 2951197
N'-(benzenesulfonyl)-N-(4-hydroxy-2,3,5,6-tetramethylphenyl)benzenecarboximidamide
CID 134879097
1-(4-bromophenyl)-3-[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]thiourea
CID 2873060
2,3,6-trichloro-4-[[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]amino]phenolate
CID 3637018
N-(benzenesulfonamido)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide
CID 11835108
4-methyl-N'-(4-methylphenyl)sulfonyl-N-(2,3,5,6-tetrachloro-4-hydroxyphenyl)benzenecarboximidamide
CID 134878749
2-methyl-N'-(4-methylphenyl)sulfonyl-N-phenylbenzenecarboximidamide
CID 4030330
N'-(4-chlorophenyl)sulfonyl-N-(3-hydroxyphenyl)benzenecarboximidamide
CID 4543922

Frequently Asked Questions

What is the IUPAC name of N-(3,5-ditert-butyl-4-hydroxyphenyl)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide?
The IUPAC name of N-(3,5-ditert-butyl-4-hydroxyphenyl)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide (CID 34071712) is N-(3,5-ditert-butyl-4-hydroxyphenyl)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide.
What is the SMILES notation for N-(3,5-ditert-butyl-4-hydroxyphenyl)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide?
The canonical SMILES for N-(3,5-ditert-butyl-4-hydroxyphenyl)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide is Cc1ccc(S(=O)(=O)N=C(Nc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2ccccc2)cc1.
What is the InChIKey of N-(3,5-ditert-butyl-4-hydroxyphenyl)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide?
The InChIKey is TVFDRRIFHHCZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O3S/c1-19-13-15-22(16-14-19)34(32,33)30-26(20-11-9-8-10-12-20)29-21-17-23(27(2,3)4)25(31)24(18-21)28(5,6)7/h8-18,31H,1-7H3,(H,29,30).
What are the key properties of N-(3,5-ditert-butyl-4-hydroxyphenyl)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide?
N-(3,5-ditert-butyl-4-hydroxyphenyl)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide has a molecular weight of 478.66 g/mol, XLogP of 6.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-ditert-butyl-4-hydroxyphenyl)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide is sourced from PubChem (CID 34071712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).