4-fluoro-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzenesulfonamide

C11H13FN4O2S2 — CID 135347426

IUPAC4-fluoro-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzenesulfonamide
SMILESCn1cnnc1SCCNS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C11H13FN4O2S2/c1-16-8-13-15-11(16)19-7-6-14-20(17,18)10-4-2-9(12)3-5-10/h2-5,8,14H,6-7H2,1H3
InChIKeyDFORRMCYBDEEPK-UHFFFAOYSA-N
MW316.38 g/mol
LogP1.02
Rot. Bonds6

About 4-fluoro-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzenesulfonamide

4-fluoro-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzenesulfonamide (PubChem CID 135347426) has the molecular formula C11H13FN4O2S2 and a molecular weight of 316.38 g/mol. Its IUPAC name is 4-fluoro-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzenesulfonamide
PubChem CID135347426
Molecular FormulaC11H13FN4O2S2
Molecular Weight316.38 g/mol
Exact Mass316.05
IUPAC Name4-fluoro-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzenesulfonamide
SMILESCn1cnnc1SCCNS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C11H13FN4O2S2/c1-16-8-13-15-11(16)19-7-6-14-20(17,18)10-4-2-9(12)3-5-10/h2-5,8,14H,6-7H2,1H3
InChIKeyDFORRMCYBDEEPK-UHFFFAOYSA-N
XLogP1.02
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-fluoro-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzenesulfonamide with MolForge

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Related Compounds

4-fluoro-N-[3-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]hydrazinyl]-3-oxopropyl]benzenesulfonamide
CID 24636444
3-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-methyl-1,2,4-triazole
CID 112781675
N-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-4-fluorobenzenesulfonamide
CID 135347485
4-fluoro-N-(3-methylsulfonylpropyl)benzenesulfonamide
CID 47298915
N-[2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzenesulfonamide
CID 51091381
4-bromo-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline
CID 62577652
N-[2-(1-methylimidazol-2-yl)sulfanylethyl]benzenesulfonamide
CID 51204540
N-[2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-4-methylbenzenesulfonamide
CID 4963486
4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylsulfonyl]benzonitrile
CID 79594686
4-fluoro-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide
CID 61218136
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2515155
N-[(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]benzenesulfonamide
CID 2402124

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzenesulfonamide (CID 135347426) is 4-fluoro-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzenesulfonamide is Cn1cnnc1SCCNS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzenesulfonamide?
The InChIKey is DFORRMCYBDEEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN4O2S2/c1-16-8-13-15-11(16)19-7-6-14-20(17,18)10-4-2-9(12)3-5-10/h2-5,8,14H,6-7H2,1H3.
What are the key properties of 4-fluoro-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzenesulfonamide?
4-fluoro-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzenesulfonamide has a molecular weight of 316.38 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzenesulfonamide is sourced from PubChem (CID 135347426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).