N'-(4-chlorophenyl)sulfonyl-N-(3,5-ditert-butyl-4-hydroxyphenyl)benzenecarboximidamide

C27H31ClN2O3S — CID 34071723

IUPACN'-(4-chlorophenyl)sulfonyl-N-(3,5-ditert-butyl-4-hydroxyphenyl)benzenecarboximidamide
SMILESCC(C)(C)c1cc(NC(=NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C27H31ClN2O3S/c1-26(2,3)22-16-20(17-23(24(22)31)27(4,5)6)29-25(18-10-8-7-9-11-18)30-34(32,33)21-14-12-19(28)13-15-21/h7-17,31H,1-6H3,(H,29,30)
InChIKeyMXZZLXXPFZTYFF-UHFFFAOYSA-N
MW499.08 g/mol
LogP6.89
Rot. Bonds4

About N'-(4-chlorophenyl)sulfonyl-N-(3,5-ditert-butyl-4-hydroxyphenyl)benzenecarboximidamide

N'-(4-chlorophenyl)sulfonyl-N-(3,5-ditert-butyl-4-hydroxyphenyl)benzenecarboximidamide (PubChem CID 34071723) has the molecular formula C27H31ClN2O3S and a molecular weight of 499.08 g/mol. Its IUPAC name is N'-(4-chlorophenyl)sulfonyl-N-(3,5-ditert-butyl-4-hydroxyphenyl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-(4-chlorophenyl)sulfonyl-N-(3,5-ditert-butyl-4-hydroxyphenyl)benzenecarboximidamide
PubChem CID34071723
Molecular FormulaC27H31ClN2O3S
Molecular Weight499.08 g/mol
Exact Mass498.17
IUPAC NameN'-(4-chlorophenyl)sulfonyl-N-(3,5-ditert-butyl-4-hydroxyphenyl)benzenecarboximidamide
SMILESCC(C)(C)c1cc(NC(=NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C27H31ClN2O3S/c1-26(2,3)22-16-20(17-23(24(22)31)27(4,5)6)29-25(18-10-8-7-9-11-18)30-34(32,33)21-14-12-19(28)13-15-21/h7-17,31H,1-6H3,(H,29,30)
InChIKeyMXZZLXXPFZTYFF-UHFFFAOYSA-N
XLogP6.89
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.08
LogP ≤ 56.89
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-(3,5-ditert-butyl-4-hydroxyphenyl)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide
CID 34071712
N'-(benzenesulfonyl)-N-(4-chlorophenyl)benzenecarboximidamide
CID 6387422
N'-(4-chlorophenyl)sulfonyl-N-(3-hydroxyphenyl)benzenecarboximidamide
CID 4543922
4-[[(Z)-N-(4-chlorophenyl)sulfonyl-C-phenylcarbonimidoyl]amino]benzoic acid
CID 6156703
N'-(4-chlorophenyl)sulfonyl-N-(4-sulfamoylphenyl)benzenecarboximidamide
CID 2950669
N'-(4-chlorophenyl)sulfonyl-N-(2-methylphenyl)benzenecarboximidamide
CID 2331143
1-[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]-3-(4-chlorophenyl)thiourea
CID 2303517
2-chloro-N'-(4-chlorophenyl)sulfonyl-N-phenylbenzenecarboximidamide
CID 3445259
N-(4-acetylphenyl)-4-chloro-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide
CID 2982049
N'-(benzenesulfonyl)-4-chloro-N-(2,4-dimethylphenyl)benzenecarboximidamide
CID 6343610
N'-(4-methylphenyl)sulfonyl-N-(4-sulfamoylphenyl)benzenecarboximidamide
CID 6143727
N'-(benzenesulfonyl)-N-(4-iodophenyl)benzenecarboximidamide
CID 4704503

Frequently Asked Questions

What is the IUPAC name of N'-(4-chlorophenyl)sulfonyl-N-(3,5-ditert-butyl-4-hydroxyphenyl)benzenecarboximidamide?
The IUPAC name of N'-(4-chlorophenyl)sulfonyl-N-(3,5-ditert-butyl-4-hydroxyphenyl)benzenecarboximidamide (CID 34071723) is N'-(4-chlorophenyl)sulfonyl-N-(3,5-ditert-butyl-4-hydroxyphenyl)benzenecarboximidamide.
What is the SMILES notation for N'-(4-chlorophenyl)sulfonyl-N-(3,5-ditert-butyl-4-hydroxyphenyl)benzenecarboximidamide?
The canonical SMILES for N'-(4-chlorophenyl)sulfonyl-N-(3,5-ditert-butyl-4-hydroxyphenyl)benzenecarboximidamide is CC(C)(C)c1cc(NC(=NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)cc(C(C)(C)C)c1O.
What is the InChIKey of N'-(4-chlorophenyl)sulfonyl-N-(3,5-ditert-butyl-4-hydroxyphenyl)benzenecarboximidamide?
The InChIKey is MXZZLXXPFZTYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN2O3S/c1-26(2,3)22-16-20(17-23(24(22)31)27(4,5)6)29-25(18-10-8-7-9-11-18)30-34(32,33)21-14-12-19(28)13-15-21/h7-17,31H,1-6H3,(H,29,30).
What are the key properties of N'-(4-chlorophenyl)sulfonyl-N-(3,5-ditert-butyl-4-hydroxyphenyl)benzenecarboximidamide?
N'-(4-chlorophenyl)sulfonyl-N-(3,5-ditert-butyl-4-hydroxyphenyl)benzenecarboximidamide has a molecular weight of 499.08 g/mol, XLogP of 6.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-chlorophenyl)sulfonyl-N-(3,5-ditert-butyl-4-hydroxyphenyl)benzenecarboximidamide is sourced from PubChem (CID 34071723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).