N'-(4-bromophenyl)sulfonyl-N-(5-tert-butyl-1,2-oxazol-3-yl)benzenecarboximidamide

C20H20BrN3O3S — CID 3641637

IUPACN'-(4-bromophenyl)sulfonyl-N-(5-tert-butyl-1,2-oxazol-3-yl)benzenecarboximidamide
SMILESCC(C)(C)c1cc(NC(=NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2)no1
InChIInChI=1S/C20H20BrN3O3S/c1-20(2,3)17-13-18(23-27-17)22-19(14-7-5-4-6-8-14)24-28(25,26)16-11-9-15(21)10-12-16/h4-13H,1-3H3,(H,22,23,24)
InChIKeyCVJJJFWQCYWZAI-UHFFFAOYSA-N
MW462.37 g/mol
LogP4.98
Rot. Bonds4

About N'-(4-bromophenyl)sulfonyl-N-(5-tert-butyl-1,2-oxazol-3-yl)benzenecarboximidamide

N'-(4-bromophenyl)sulfonyl-N-(5-tert-butyl-1,2-oxazol-3-yl)benzenecarboximidamide (PubChem CID 3641637) has the molecular formula C20H20BrN3O3S and a molecular weight of 462.37 g/mol. Its IUPAC name is N'-(4-bromophenyl)sulfonyl-N-(5-tert-butyl-1,2-oxazol-3-yl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-(4-bromophenyl)sulfonyl-N-(5-tert-butyl-1,2-oxazol-3-yl)benzenecarboximidamide
PubChem CID3641637
Molecular FormulaC20H20BrN3O3S
Molecular Weight462.37 g/mol
Exact Mass461.04
IUPAC NameN'-(4-bromophenyl)sulfonyl-N-(5-tert-butyl-1,2-oxazol-3-yl)benzenecarboximidamide
SMILESCC(C)(C)c1cc(NC(=NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2)no1
InChIInChI=1S/C20H20BrN3O3S/c1-20(2,3)17-13-18(23-27-17)22-19(14-7-5-4-6-8-14)24-28(25,26)16-11-9-15(21)10-12-16/h4-13H,1-3H3,(H,22,23,24)
InChIKeyCVJJJFWQCYWZAI-UHFFFAOYSA-N
XLogP4.98
TPSA84.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.37
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-acetylphenyl)-N'-(4-bromophenyl)sulfonylbenzenecarboximidamide
CID 5047314
N'-(4-bromophenyl)sulfonyl-N-(2-iodophenyl)benzenecarboximidamide
CID 46368553
N'-(4-fluorophenyl)sulfonyl-N-pyridin-2-ylbenzenecarboximidamide
CID 6024373
N-(6-acetyl-1,3-benzodioxol-5-yl)-N'-(4-bromophenyl)sulfonylbenzenecarboximidamide
CID 6257781
N'-(4-methylphenyl)sulfonyl-N-(2,3,5,6-tetrabromo-4-hydroxyphenyl)benzenecarboximidamide
CID 15517229
N-(3,5-ditert-butyl-4-hydroxyphenyl)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide
CID 34071712
1-(4-bromophenyl)-3-[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]thiourea
CID 2873060
N'-(4-chlorophenyl)sulfonyl-N-(3,5-ditert-butyl-4-hydroxyphenyl)benzenecarboximidamide
CID 34071723
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-phenylurea
CID 2813558
(5-tert-butyl-1,2-oxazol-3-yl)carbamic acid
CID 21098071
N'-(benzenesulfonyl)-N-(4-iodophenyl)benzenecarboximidamide
CID 4704503
3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]benzoic acid
CID 108812205

Frequently Asked Questions

What is the IUPAC name of N'-(4-bromophenyl)sulfonyl-N-(5-tert-butyl-1,2-oxazol-3-yl)benzenecarboximidamide?
The IUPAC name of N'-(4-bromophenyl)sulfonyl-N-(5-tert-butyl-1,2-oxazol-3-yl)benzenecarboximidamide (CID 3641637) is N'-(4-bromophenyl)sulfonyl-N-(5-tert-butyl-1,2-oxazol-3-yl)benzenecarboximidamide.
What is the SMILES notation for N'-(4-bromophenyl)sulfonyl-N-(5-tert-butyl-1,2-oxazol-3-yl)benzenecarboximidamide?
The canonical SMILES for N'-(4-bromophenyl)sulfonyl-N-(5-tert-butyl-1,2-oxazol-3-yl)benzenecarboximidamide is CC(C)(C)c1cc(NC(=NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2)no1.
What is the InChIKey of N'-(4-bromophenyl)sulfonyl-N-(5-tert-butyl-1,2-oxazol-3-yl)benzenecarboximidamide?
The InChIKey is CVJJJFWQCYWZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O3S/c1-20(2,3)17-13-18(23-27-17)22-19(14-7-5-4-6-8-14)24-28(25,26)16-11-9-15(21)10-12-16/h4-13H,1-3H3,(H,22,23,24).
What are the key properties of N'-(4-bromophenyl)sulfonyl-N-(5-tert-butyl-1,2-oxazol-3-yl)benzenecarboximidamide?
N'-(4-bromophenyl)sulfonyl-N-(5-tert-butyl-1,2-oxazol-3-yl)benzenecarboximidamide has a molecular weight of 462.37 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-bromophenyl)sulfonyl-N-(5-tert-butyl-1,2-oxazol-3-yl)benzenecarboximidamide is sourced from PubChem (CID 3641637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).