3-fluoro-N'-hydroxy-4-[(thiophen-2-ylsulfonylamino)methyl]benzenecarboximidamide

C12H12FN3O3S2 — CID 76995429

IUPAC3-fluoro-N'-hydroxy-4-[(thiophen-2-ylsulfonylamino)methyl]benzenecarboximidamide
SMILESNC(=NO)c1ccc(CNS(=O)(=O)c2cccs2)c(F)c1
InChIInChI=1S/C12H12FN3O3S2/c13-10-6-8(12(14)16-17)3-4-9(10)7-15-21(18,19)11-2-1-5-20-11/h1-6,15,17H,7H2,(H2,14,16)
InChIKeyRKHNCUUMUAVEEZ-UHFFFAOYSA-N
MW329.38 g/mol
LogP1.46
Rot. Bonds5

About 3-fluoro-N'-hydroxy-4-[(thiophen-2-ylsulfonylamino)methyl]benzenecarboximidamide

3-fluoro-N'-hydroxy-4-[(thiophen-2-ylsulfonylamino)methyl]benzenecarboximidamide (PubChem CID 76995429) has the molecular formula C12H12FN3O3S2 and a molecular weight of 329.38 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-4-[(thiophen-2-ylsulfonylamino)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-4-[(thiophen-2-ylsulfonylamino)methyl]benzenecarboximidamide
PubChem CID76995429
Molecular FormulaC12H12FN3O3S2
Molecular Weight329.38 g/mol
Exact Mass329.03
IUPAC Name3-fluoro-N'-hydroxy-4-[(thiophen-2-ylsulfonylamino)methyl]benzenecarboximidamide
SMILESNC(=NO)c1ccc(CNS(=O)(=O)c2cccs2)c(F)c1
InChIInChI=1S/C12H12FN3O3S2/c13-10-6-8(12(14)16-17)3-4-9(10)7-15-21(18,19)11-2-1-5-20-11/h1-6,15,17H,7H2,(H2,14,16)
InChIKeyRKHNCUUMUAVEEZ-UHFFFAOYSA-N
XLogP1.46
TPSA104.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-4-[(thiophen-2-ylsulfonylamino)methyl]benzenecarbothioamide
CID 63359251
4-[[(4-chlorophenyl)sulfonylamino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 141280678
N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-thiophen-2-ylacetamide
CID 76995398
3-fluoro-N'-hydroxy-4-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]benzenecarboximidamide
CID 81407925
3-fluoro-N'-hydroxy-4-[(2-methylpropylsulfamoylamino)methyl]benzenecarboximidamide
CID 114816592
3-fluoro-N'-hydroxy-4-[(2-methoxyethylsulfamoylamino)methyl]benzenecarboximidamide
CID 114816593
4-[(cyclopropylsulfamoylamino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 114812348
3-fluoro-N'-hydroxy-4-[(3-methylsulfonylpropylamino)methyl]benzenecarboximidamide
CID 77031947
N-[(5-bromo-2-fluorophenyl)methyl]thiophene-2-sulfonamide
CID 47185676
N-[(3,4,5-trifluorophenyl)methyl]thiophene-2-sulfonamide
CID 3807214
N-[2-(2,4-difluorophenyl)ethyl]thiophene-2-sulfonamide
CID 110789033
3-fluoro-N'-hydroxy-4-(hydroxymethyl)benzenecarboximidamide
CID 50941129

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N'-hydroxy-4-[(thiophen-2-ylsulfonylamino)methyl]benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-4-[(thiophen-2-ylsulfonylamino)methyl]benzenecarboximidamide (CID 76995429) is 3-fluoro-N'-hydroxy-4-[(thiophen-2-ylsulfonylamino)methyl]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-4-[(thiophen-2-ylsulfonylamino)methyl]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-4-[(thiophen-2-ylsulfonylamino)methyl]benzenecarboximidamide is NC(=NO)c1ccc(CNS(=O)(=O)c2cccs2)c(F)c1.
What is the InChIKey of 3-fluoro-N'-hydroxy-4-[(thiophen-2-ylsulfonylamino)methyl]benzenecarboximidamide?
The InChIKey is RKHNCUUMUAVEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O3S2/c13-10-6-8(12(14)16-17)3-4-9(10)7-15-21(18,19)11-2-1-5-20-11/h1-6,15,17H,7H2,(H2,14,16).
What are the key properties of 3-fluoro-N'-hydroxy-4-[(thiophen-2-ylsulfonylamino)methyl]benzenecarboximidamide?
3-fluoro-N'-hydroxy-4-[(thiophen-2-ylsulfonylamino)methyl]benzenecarboximidamide has a molecular weight of 329.38 g/mol, XLogP of 1.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N'-hydroxy-4-[(thiophen-2-ylsulfonylamino)methyl]benzenecarboximidamide is sourced from PubChem (CID 76995429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).