N-(3-acetylphenyl)-N'-(4-bromophenyl)sulfonylbenzenecarboximidamide

C21H17BrN2O3S — CID 5047314

IUPACN-(3-acetylphenyl)-N'-(4-bromophenyl)sulfonylbenzenecarboximidamide
SMILESCC(=O)c1cccc(NC(=NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2)c1
InChIInChI=1S/C21H17BrN2O3S/c1-15(25)17-8-5-9-19(14-17)23-21(16-6-3-2-4-7-16)24-28(26,27)20-12-10-18(22)11-13-20/h2-14H,1H3,(H,23,24)
InChIKeyVWBRACRDHHANAG-UHFFFAOYSA-N
MW457.35 g/mol
LogP4.90
Rot. Bonds5

About N-(3-acetylphenyl)-N'-(4-bromophenyl)sulfonylbenzenecarboximidamide

N-(3-acetylphenyl)-N'-(4-bromophenyl)sulfonylbenzenecarboximidamide (PubChem CID 5047314) has the molecular formula C21H17BrN2O3S and a molecular weight of 457.35 g/mol. Its IUPAC name is N-(3-acetylphenyl)-N'-(4-bromophenyl)sulfonylbenzenecarboximidamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-N'-(4-bromophenyl)sulfonylbenzenecarboximidamide
PubChem CID5047314
Molecular FormulaC21H17BrN2O3S
Molecular Weight457.35 g/mol
Exact Mass456.01
IUPAC NameN-(3-acetylphenyl)-N'-(4-bromophenyl)sulfonylbenzenecarboximidamide
SMILESCC(=O)c1cccc(NC(=NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2)c1
InChIInChI=1S/C21H17BrN2O3S/c1-15(25)17-8-5-9-19(14-17)23-21(16-6-3-2-4-7-16)24-28(26,27)20-12-10-18(22)11-13-20/h2-14H,1H3,(H,23,24)
InChIKeyVWBRACRDHHANAG-UHFFFAOYSA-N
XLogP4.90
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.35
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'-(4-chlorophenyl)sulfonyl-N-(3-hydroxyphenyl)benzenecarboximidamide
CID 4543922
N-(6-acetyl-1,3-benzodioxol-5-yl)-N'-(4-bromophenyl)sulfonylbenzenecarboximidamide
CID 6257781
N'-(4-bromophenyl)sulfonyl-N-(2-iodophenyl)benzenecarboximidamide
CID 46368553
1-(4-bromophenyl)-3-[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]thiourea
CID 2873060
N'-(4-bromophenyl)sulfonyl-N-(5-tert-butyl-1,2-oxazol-3-yl)benzenecarboximidamide
CID 3641637
N'-(4-methylphenyl)sulfonyl-N-(4-sulfamoylphenyl)benzenecarboximidamide
CID 6143727
N'-(benzenesulfonyl)-N-(4-chlorophenyl)benzenecarboximidamide
CID 6387422
N'-(benzenesulfonyl)-4-fluoro-N-phenylbenzenecarboximidamide
CID 2177177
1-(3-acetylphenyl)-3-[4-(phenylsulfamoyl)phenyl]thiourea
CID 25237665
N-(4-acetylphenyl)-4-chloro-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide
CID 2982049
N'-(4-chlorophenyl)sulfonyl-N-(4-sulfamoylphenyl)benzenecarboximidamide
CID 2950669
N-(3-acetylphenyl)-1-(4-bromophenyl)sulfonylpiperidine-4-carboxamide
CID 1327585

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-N'-(4-bromophenyl)sulfonylbenzenecarboximidamide?
The IUPAC name of N-(3-acetylphenyl)-N'-(4-bromophenyl)sulfonylbenzenecarboximidamide (CID 5047314) is N-(3-acetylphenyl)-N'-(4-bromophenyl)sulfonylbenzenecarboximidamide.
What is the SMILES notation for N-(3-acetylphenyl)-N'-(4-bromophenyl)sulfonylbenzenecarboximidamide?
The canonical SMILES for N-(3-acetylphenyl)-N'-(4-bromophenyl)sulfonylbenzenecarboximidamide is CC(=O)c1cccc(NC(=NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2)c1.
What is the InChIKey of N-(3-acetylphenyl)-N'-(4-bromophenyl)sulfonylbenzenecarboximidamide?
The InChIKey is VWBRACRDHHANAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O3S/c1-15(25)17-8-5-9-19(14-17)23-21(16-6-3-2-4-7-16)24-28(26,27)20-12-10-18(22)11-13-20/h2-14H,1H3,(H,23,24).
What are the key properties of N-(3-acetylphenyl)-N'-(4-bromophenyl)sulfonylbenzenecarboximidamide?
N-(3-acetylphenyl)-N'-(4-bromophenyl)sulfonylbenzenecarboximidamide has a molecular weight of 457.35 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-N'-(4-bromophenyl)sulfonylbenzenecarboximidamide is sourced from PubChem (CID 5047314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).