3-fluoro-N'-hydroxy-4-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide

C12H16FN3O3S2 — CID 77135830

IUPAC3-fluoro-N'-hydroxy-4-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide
SMILESCS(=O)(=O)C1CSCCN1c1ccc(C(N)=NO)cc1F
InChIInChI=1S/C12H16FN3O3S2/c1-21(18,19)11-7-20-5-4-16(11)10-3-2-8(6-9(10)13)12(14)15-17/h2-3,6,11,17H,4-5,7H2,1H3,(H2,14,15)
InChIKeyMFXXMFUSJWBHEX-UHFFFAOYSA-N
MW333.41 g/mol
LogP0.84
Rot. Bonds3

About 3-fluoro-N'-hydroxy-4-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide

3-fluoro-N'-hydroxy-4-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide (PubChem CID 77135830) has the molecular formula C12H16FN3O3S2 and a molecular weight of 333.41 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-4-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-4-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide
PubChem CID77135830
Molecular FormulaC12H16FN3O3S2
Molecular Weight333.41 g/mol
Exact Mass333.06
IUPAC Name3-fluoro-N'-hydroxy-4-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide
SMILESCS(=O)(=O)C1CSCCN1c1ccc(C(N)=NO)cc1F
InChIInChI=1S/C12H16FN3O3S2/c1-21(18,19)11-7-20-5-4-16(11)10-3-2-8(6-9(10)13)12(14)15-17/h2-3,6,11,17H,4-5,7H2,1H3,(H2,14,15)
InChIKeyMFXXMFUSJWBHEX-UHFFFAOYSA-N
XLogP0.84
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide
CID 66384135
1-[4-(3-ethylsulfonylthiomorpholin-4-yl)-3-fluorophenyl]ethanone
CID 66384669
5-methylsulfonyl-2-(3-methylsulfonylthiomorpholin-4-yl)aniline
CID 66383352
4-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)aniline
CID 113315817
4-amino-2-(3-methylsulfonylthiomorpholin-4-yl)benzoic acid
CID 66382315
3-fluoro-N'-hydroxy-4-(2-methylpiperidin-1-yl)benzenecarboximidamide
CID 43658120
5-amino-2-(3-methylsulfonylthiomorpholin-4-yl)benzonitrile
CID 66382393
[2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]methanamine
CID 66372294
3-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)benzoic acid
CID 66384223
4-(4-carbamoyl-2-fluorophenyl)thiomorpholine-3-carboxylic acid
CID 82904159
(1S)-1-[2-fluoro-6-(3-methylsulfonylthiomorpholin-4-yl)phenyl]ethanamine
CID 66383947
4-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide
CID 66383560

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N'-hydroxy-4-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-4-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide (CID 77135830) is 3-fluoro-N'-hydroxy-4-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-4-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-4-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide is CS(=O)(=O)C1CSCCN1c1ccc(C(N)=NO)cc1F.
What is the InChIKey of 3-fluoro-N'-hydroxy-4-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide?
The InChIKey is MFXXMFUSJWBHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O3S2/c1-21(18,19)11-7-20-5-4-16(11)10-3-2-8(6-9(10)13)12(14)15-17/h2-3,6,11,17H,4-5,7H2,1H3,(H2,14,15).
What are the key properties of 3-fluoro-N'-hydroxy-4-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide?
3-fluoro-N'-hydroxy-4-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide has a molecular weight of 333.41 g/mol, XLogP of 0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N'-hydroxy-4-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide is sourced from PubChem (CID 77135830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).