3-cyano-4-fluoro-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide

C10H12FN3O4S2 — CID 63239611

IUPAC3-cyano-4-fluoro-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide
SMILESCS(=O)(=O)NCCNS(=O)(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C10H12FN3O4S2/c1-19(15,16)13-4-5-14-20(17,18)9-2-3-10(11)8(6-9)7-12/h2-3,6,13-14H,4-5H2,1H3
InChIKeyAEPSGSKNZAFSGJ-UHFFFAOYSA-N
MW321.36 g/mol
LogP-0.48
Rot. Bonds6

About 3-cyano-4-fluoro-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide

3-cyano-4-fluoro-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide (PubChem CID 63239611) has the molecular formula C10H12FN3O4S2 and a molecular weight of 321.36 g/mol. Its IUPAC name is 3-cyano-4-fluoro-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-fluoro-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide
PubChem CID63239611
Molecular FormulaC10H12FN3O4S2
Molecular Weight321.36 g/mol
Exact Mass321.03
IUPAC Name3-cyano-4-fluoro-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide
SMILESCS(=O)(=O)NCCNS(=O)(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C10H12FN3O4S2/c1-19(15,16)13-4-5-14-20(17,18)9-2-3-10(11)8(6-9)7-12/h2-3,6,13-14H,4-5H2,1H3
InChIKeyAEPSGSKNZAFSGJ-UHFFFAOYSA-N
XLogP-0.48
TPSA116.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-cyano-N-(2-cyanoethyl)-4-fluorobenzenesulfonamide
CID 55171923
3-cyano-4-fluoro-N-(3-hydroxybutyl)benzenesulfonamide
CID 64911013
3-[(3-cyano-4-fluorophenyl)sulfonylamino]propanoic acid
CID 63288390
3-cyano-4-fluoro-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 104600681
3-cyano-4-fluoro-N-[2-(2-methoxyethoxy)ethyl]benzenesulfonamide
CID 63239187
N-[2-[(3-cyano-4-fluorophenyl)methylamino]ethyl]methanesulfonamide
CID 107880066
3-cyano-N-(2-cyanopropyl)-4-fluorobenzenesulfonamide
CID 63287874
3-cyano-4-fluoro-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 114616452
3-cyano-4-fluoro-N-(2-pyridin-4-ylethyl)benzenesulfonamide
CID 63288706
3-cyano-4-fluoro-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 63239212
3-cyano-4-fluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]benzenesulfonamide
CID 104693958
3-cyano-4-fluorobenzenesulfonohydrazide
CID 63288067

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-fluoro-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide?
The IUPAC name of 3-cyano-4-fluoro-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide (CID 63239611) is 3-cyano-4-fluoro-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-fluoro-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide?
The canonical SMILES for 3-cyano-4-fluoro-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide is CS(=O)(=O)NCCNS(=O)(=O)c1ccc(F)c(C#N)c1.
What is the InChIKey of 3-cyano-4-fluoro-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide?
The InChIKey is AEPSGSKNZAFSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN3O4S2/c1-19(15,16)13-4-5-14-20(17,18)9-2-3-10(11)8(6-9)7-12/h2-3,6,13-14H,4-5H2,1H3.
What are the key properties of 3-cyano-4-fluoro-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide?
3-cyano-4-fluoro-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide has a molecular weight of 321.36 g/mol, XLogP of -0.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-fluoro-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide is sourced from PubChem (CID 63239611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).