N'-(3-bromo-4-fluorophenyl)-2-oxo-2-(1-sulfamoylazepan-4-yl)ethanimidamide

C14H18BrFN4O3S — CID 126592834

IUPACN'-(3-bromo-4-fluorophenyl)-2-oxo-2-(1-sulfamoylazepan-4-yl)ethanimidamide
SMILESN/C(=N\c1ccc(F)c(Br)c1)C(=O)C1CCCN(S(N)(=O)=O)CC1
InChIInChI=1S/C14H18BrFN4O3S/c15-11-8-10(3-4-12(11)16)19-14(17)13(21)9-2-1-6-20(7-5-9)24(18,22)23/h3-4,8-9H,1-2,5-7H2,(H2,17,19)(H2,18,22,23)
InChIKeyGZWOFPWFSRZTDK-UHFFFAOYSA-N
MW421.29 g/mol
LogP1.45
Rot. Bonds4

About N'-(3-bromo-4-fluorophenyl)-2-oxo-2-(1-sulfamoylazepan-4-yl)ethanimidamide

N'-(3-bromo-4-fluorophenyl)-2-oxo-2-(1-sulfamoylazepan-4-yl)ethanimidamide (PubChem CID 126592834) has the molecular formula C14H18BrFN4O3S and a molecular weight of 421.29 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-2-oxo-2-(1-sulfamoylazepan-4-yl)ethanimidamide.

Molecular Properties

Compound NameN'-(3-bromo-4-fluorophenyl)-2-oxo-2-(1-sulfamoylazepan-4-yl)ethanimidamide
PubChem CID126592834
Molecular FormulaC14H18BrFN4O3S
Molecular Weight421.29 g/mol
Exact Mass420.03
IUPAC NameN'-(3-bromo-4-fluorophenyl)-2-oxo-2-(1-sulfamoylazepan-4-yl)ethanimidamide
SMILESN/C(=N\c1ccc(F)c(Br)c1)C(=O)C1CCCN(S(N)(=O)=O)CC1
InChIInChI=1S/C14H18BrFN4O3S/c15-11-8-10(3-4-12(11)16)19-14(17)13(21)9-2-1-6-20(7-5-9)24(18,22)23/h3-4,8-9H,1-2,5-7H2,(H2,17,19)(H2,18,22,23)
InChIKeyGZWOFPWFSRZTDK-UHFFFAOYSA-N
XLogP1.45
TPSA118.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.29
LogP ≤ 51.45
H-Bond Donors ≤ 52
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-bromo-4-fluorophenyl)-2-oxo-2-(1-sulfamoylpyrrolidin-3-yl)ethanimidamide
CID 126593045
N'-(3-bromo-5-fluorophenyl)-2-oxo-2-(1-sulfamoylpiperidin-4-yl)ethanimidamide
CID 126593041
N'-(3-iodophenyl)-2-oxo-2-(1-sulfamoylpiperidin-4-yl)ethanimidamide
CID 126593046
4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-(3-cyanophenyl)piperidine-1-carboxamide
CID 126592801
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-2-oxo-2-[1-(phenylsulfamoyl)piperidin-4-yl]ethanimidamide
CID 162650443
4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-(5-cyano-3-pyridinyl)piperidine-1-carboxamide
CID 126592781
4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidine-1-carboxamide
CID 126592772
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(3S)-1-sulfamoylpiperidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 149226252
4-(3-bromo-4-fluorobenzoyl)piperazine-1-sulfonamide
CID 103707230
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(3S)-1-sulfamoylpyrrolidin-3-yl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide
CID 162720092
N-benzyl-4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]piperidine-1-carbothioamide
CID 145256777
2-[3-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]cyclobutyl]-N-(4-methoxyphenyl)acetamide
CID 126592766

Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-4-fluorophenyl)-2-oxo-2-(1-sulfamoylazepan-4-yl)ethanimidamide?
The IUPAC name of N'-(3-bromo-4-fluorophenyl)-2-oxo-2-(1-sulfamoylazepan-4-yl)ethanimidamide (CID 126592834) is N'-(3-bromo-4-fluorophenyl)-2-oxo-2-(1-sulfamoylazepan-4-yl)ethanimidamide.
What is the SMILES notation for N'-(3-bromo-4-fluorophenyl)-2-oxo-2-(1-sulfamoylazepan-4-yl)ethanimidamide?
The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-2-oxo-2-(1-sulfamoylazepan-4-yl)ethanimidamide is N/C(=N\c1ccc(F)c(Br)c1)C(=O)C1CCCN(S(N)(=O)=O)CC1.
What is the InChIKey of N'-(3-bromo-4-fluorophenyl)-2-oxo-2-(1-sulfamoylazepan-4-yl)ethanimidamide?
The InChIKey is GZWOFPWFSRZTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN4O3S/c15-11-8-10(3-4-12(11)16)19-14(17)13(21)9-2-1-6-20(7-5-9)24(18,22)23/h3-4,8-9H,1-2,5-7H2,(H2,17,19)(H2,18,22,23).
What are the key properties of N'-(3-bromo-4-fluorophenyl)-2-oxo-2-(1-sulfamoylazepan-4-yl)ethanimidamide?
N'-(3-bromo-4-fluorophenyl)-2-oxo-2-(1-sulfamoylazepan-4-yl)ethanimidamide has a molecular weight of 421.29 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-bromo-4-fluorophenyl)-2-oxo-2-(1-sulfamoylazepan-4-yl)ethanimidamide is sourced from PubChem (CID 126592834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).