1-(4-bromophenyl)-N-(3-fluoro-5-nitrophenyl)sulfonylcyclobutane-1-carboxamide

C17H14BrFN2O5S — CID 112844255

IUPAC1-(4-bromophenyl)-N-(3-fluoro-5-nitrophenyl)sulfonylcyclobutane-1-carboxamide
SMILESO=C(NS(=O)(=O)c1cc(F)cc([N+](=O)[O-])c1)C1(c2ccc(Br)cc2)CCC1
InChIInChI=1S/C17H14BrFN2O5S/c18-12-4-2-11(3-5-12)17(6-1-7-17)16(22)20-27(25,26)15-9-13(19)8-14(10-15)21(23)24/h2-5,8-10H,1,6-7H2,(H,20,22)
InChIKeyAVJJZPJFYOIADK-UHFFFAOYSA-N
MW457.28 g/mol
LogP3.42
Rot. Bonds5

About 1-(4-bromophenyl)-N-(3-fluoro-5-nitrophenyl)sulfonylcyclobutane-1-carboxamide

1-(4-bromophenyl)-N-(3-fluoro-5-nitrophenyl)sulfonylcyclobutane-1-carboxamide (PubChem CID 112844255) has the molecular formula C17H14BrFN2O5S and a molecular weight of 457.28 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N-(3-fluoro-5-nitrophenyl)sulfonylcyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-(4-bromophenyl)-N-(3-fluoro-5-nitrophenyl)sulfonylcyclobutane-1-carboxamide
PubChem CID112844255
Molecular FormulaC17H14BrFN2O5S
Molecular Weight457.28 g/mol
Exact Mass455.98
IUPAC Name1-(4-bromophenyl)-N-(3-fluoro-5-nitrophenyl)sulfonylcyclobutane-1-carboxamide
SMILESO=C(NS(=O)(=O)c1cc(F)cc([N+](=O)[O-])c1)C1(c2ccc(Br)cc2)CCC1
InChIInChI=1S/C17H14BrFN2O5S/c18-12-4-2-11(3-5-12)17(6-1-7-17)16(22)20-27(25,26)15-9-13(19)8-14(10-15)21(23)24/h2-5,8-10H,1,6-7H2,(H,20,22)
InChIKeyAVJJZPJFYOIADK-UHFFFAOYSA-N
XLogP3.42
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.28
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(4-bromophenyl)-N-(3-fluoro-5-nitrophenyl)sulfonylcyclobutane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-fluoro-5-nitrophenyl)sulfonylthiophene-2-carboxamide
CID 87022888
N-(4-bromophenyl)sulfonyl-1-methylcyclopentane-1-carboxamide
CID 13027906
N-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1-(4-nitrophenyl)cyclobutane-1-carboxamide
CID 138544073
1-(4-fluorophenyl)-N-pyrazin-2-ylsulfonylcyclobutane-1-carboxamide
CID 99696724
1-[4-[(4-bromophenyl)sulfonylamino]phenyl]-N-(2-methylpropyl)cyclobutane-1-carboxamide
CID 46384158
(2S)-N-(3-fluoro-5-nitrophenyl)sulfonyl-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 166343193
N-[2-methyl-5-(methylsulfamoyl)phenyl]-1-(4-nitrophenyl)cyclopropane-1-carboxamide
CID 100788948
1-(4-bromophenyl)-N-[2-(2-nitroanilino)ethyl]cyclobutane-1-carboxamide
CID 33437651
N-[(1R,2R)-2-(aminomethyl)cyclohexyl]-3-fluoro-5-nitrobenzenesulfonamide
CID 99815993
1-(4-bromophenyl)-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]cyclopropane-1-carboxamide
CID 51871982
1-(4-bromophenyl)-N-(2-hydroxyethyl)cyclobutane-1-carboxamide
CID 78845434
1-(4-bromophenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]cyclopentane-1-carboxamide
CID 112828630

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N-(3-fluoro-5-nitrophenyl)sulfonylcyclobutane-1-carboxamide?
The IUPAC name of 1-(4-bromophenyl)-N-(3-fluoro-5-nitrophenyl)sulfonylcyclobutane-1-carboxamide (CID 112844255) is 1-(4-bromophenyl)-N-(3-fluoro-5-nitrophenyl)sulfonylcyclobutane-1-carboxamide.
What is the SMILES notation for 1-(4-bromophenyl)-N-(3-fluoro-5-nitrophenyl)sulfonylcyclobutane-1-carboxamide?
The canonical SMILES for 1-(4-bromophenyl)-N-(3-fluoro-5-nitrophenyl)sulfonylcyclobutane-1-carboxamide is O=C(NS(=O)(=O)c1cc(F)cc([N+](=O)[O-])c1)C1(c2ccc(Br)cc2)CCC1.
What is the InChIKey of 1-(4-bromophenyl)-N-(3-fluoro-5-nitrophenyl)sulfonylcyclobutane-1-carboxamide?
The InChIKey is AVJJZPJFYOIADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN2O5S/c18-12-4-2-11(3-5-12)17(6-1-7-17)16(22)20-27(25,26)15-9-13(19)8-14(10-15)21(23)24/h2-5,8-10H,1,6-7H2,(H,20,22).
What are the key properties of 1-(4-bromophenyl)-N-(3-fluoro-5-nitrophenyl)sulfonylcyclobutane-1-carboxamide?
1-(4-bromophenyl)-N-(3-fluoro-5-nitrophenyl)sulfonylcyclobutane-1-carboxamide has a molecular weight of 457.28 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-N-(3-fluoro-5-nitrophenyl)sulfonylcyclobutane-1-carboxamide is sourced from PubChem (CID 112844255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).