N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[4-[(sulfamoylamino)methyl]cyclohexyl]methylamino]-1,2,5-oxadiazole-3-carboximidamide

C17H23BrFN7O4S — CID 141484189

IUPACN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[4-[(sulfamoylamino)methyl]cyclohexyl]methylamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESNS(=O)(=O)NCC1CCC(CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)CC1
InChIInChI=1S/C17H23BrFN7O4S/c18-13-7-12(5-6-14(13)19)23-17(24-27)15-16(26-30-25-15)21-8-10-1-3-11(4-2-10)9-22-31(20,28)29/h5-7,10-11,22,27H,1-4,8-9H2,(H,21,26)(H,23,24)(H2,20,28,29)
InChIKeyHFPZZMHHJARJCR-UHFFFAOYSA-N
MW520.39 g/mol
LogP2.04
Rot. Bonds8

About N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[4-[(sulfamoylamino)methyl]cyclohexyl]methylamino]-1,2,5-oxadiazole-3-carboximidamide

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[4-[(sulfamoylamino)methyl]cyclohexyl]methylamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 141484189) has the molecular formula C17H23BrFN7O4S and a molecular weight of 520.39 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[4-[(sulfamoylamino)methyl]cyclohexyl]methylamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[4-[(sulfamoylamino)methyl]cyclohexyl]methylamino]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID141484189
Molecular FormulaC17H23BrFN7O4S
Molecular Weight520.39 g/mol
Exact Mass519.07
IUPAC NameN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[4-[(sulfamoylamino)methyl]cyclohexyl]methylamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESNS(=O)(=O)NCC1CCC(CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)CC1
InChIInChI=1S/C17H23BrFN7O4S/c18-13-7-12(5-6-14(13)19)23-17(24-27)15-16(26-30-25-15)21-8-10-1-3-11(4-2-10)9-22-31(20,28)29/h5-7,10-11,22,27H,1-4,8-9H2,(H,21,26)(H,23,24)(H2,20,28,29)
InChIKeyHFPZZMHHJARJCR-UHFFFAOYSA-N
XLogP2.04
TPSA167.76 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.39
LogP ≤ 52.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[4-[(sulfamoylamino)methyl]cyclohexyl]methylamino]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[4-[(sulfamoylamino)methyl]cyclohexyl]methylamino]-1,2,5-oxadiazole-3-carboximidamide (CID 141484189) is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[4-[(sulfamoylamino)methyl]cyclohexyl]methylamino]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[4-[(sulfamoylamino)methyl]cyclohexyl]methylamino]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[4-[(sulfamoylamino)methyl]cyclohexyl]methylamino]-1,2,5-oxadiazole-3-carboximidamide is NS(=O)(=O)NCC1CCC(CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)CC1.
What is the InChIKey of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[4-[(sulfamoylamino)methyl]cyclohexyl]methylamino]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is HFPZZMHHJARJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrFN7O4S/c18-13-7-12(5-6-14(13)19)23-17(24-27)15-16(26-30-25-15)21-8-10-1-3-11(4-2-10)9-22-31(20,28)29/h5-7,10-11,22,27H,1-4,8-9H2,(H,21,26)(H,23,24)(H2,20,28,29).
What are the key properties of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[4-[(sulfamoylamino)methyl]cyclohexyl]methylamino]-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[4-[(sulfamoylamino)methyl]cyclohexyl]methylamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 520.39 g/mol, XLogP of 2.04, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[4-[(sulfamoylamino)methyl]cyclohexyl]methylamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 141484189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).