2-fluoro-5-methylsulfonyl-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide

C12H14FNO4S3 — CID 106427308

IUPAC2-fluoro-5-methylsulfonyl-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide
SMILESC#CCSCCNS(=O)(=O)c1cc(S(C)(=O)=O)ccc1F
InChIInChI=1S/C12H14FNO4S3/c1-3-7-19-8-6-14-21(17,18)12-9-10(20(2,15)16)4-5-11(12)13/h1,4-5,9,14H,6-8H2,2H3
InChIKeyFZNSJEUEPFTXHL-UHFFFAOYSA-N
MW351.45 g/mol
LogP0.87
Rot. Bonds7

About 2-fluoro-5-methylsulfonyl-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide

2-fluoro-5-methylsulfonyl-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide (PubChem CID 106427308) has the molecular formula C12H14FNO4S3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 2-fluoro-5-methylsulfonyl-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-5-methylsulfonyl-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide
PubChem CID106427308
Molecular FormulaC12H14FNO4S3
Molecular Weight351.45 g/mol
Exact Mass351.01
IUPAC Name2-fluoro-5-methylsulfonyl-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide
SMILESC#CCSCCNS(=O)(=O)c1cc(S(C)(=O)=O)ccc1F
InChIInChI=1S/C12H14FNO4S3/c1-3-7-19-8-6-14-21(17,18)12-9-10(20(2,15)16)4-5-11(12)13/h1,4-5,9,14H,6-8H2,2H3
InChIKeyFZNSJEUEPFTXHL-UHFFFAOYSA-N
XLogP0.87
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-5-methylsulfonyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 60918249
N-propyl-4-(2-prop-2-ynylsulfanylethylamino)benzenesulfonamide
CID 106430482
N-(2-ethoxyethyl)-2-fluoro-5-methylsulfonylbenzenesulfonamide
CID 43591361
2-fluoro-5-methylsulfonyl-N-[(E)-pent-3-enyl]benzenesulfonamide
CID 113465537
methyl 2-hydroxy-5-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoate
CID 106430330
N-(2,3-dihydroxypropyl)-2-fluoro-5-methylsulfonylbenzenesulfonamide
CID 66177540
2-fluoro-N-(3-hydroxy-2-methylpropyl)-5-methylsulfonylbenzenesulfonamide
CID 65034606
2-fluoro-N-[(2R)-2-hydroxypropyl]-5-methylsulfonylbenzenesulfonamide
CID 83058758
2,5-dibromo-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide
CID 113240049
5-amino-2-ethyl-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide
CID 106425673
3-methoxy-4-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid
CID 106426922
N-(2-ethylsulfanylethyl)-3,4-difluorobenzenesulfonamide
CID 5100609

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methylsulfonyl-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide?
The IUPAC name of 2-fluoro-5-methylsulfonyl-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide (CID 106427308) is 2-fluoro-5-methylsulfonyl-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide.
What is the SMILES notation for 2-fluoro-5-methylsulfonyl-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide?
The canonical SMILES for 2-fluoro-5-methylsulfonyl-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide is C#CCSCCNS(=O)(=O)c1cc(S(C)(=O)=O)ccc1F.
What is the InChIKey of 2-fluoro-5-methylsulfonyl-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide?
The InChIKey is FZNSJEUEPFTXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4S3/c1-3-7-19-8-6-14-21(17,18)12-9-10(20(2,15)16)4-5-11(12)13/h1,4-5,9,14H,6-8H2,2H3.
What are the key properties of 2-fluoro-5-methylsulfonyl-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide?
2-fluoro-5-methylsulfonyl-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide has a molecular weight of 351.45 g/mol, XLogP of 0.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methylsulfonyl-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide is sourced from PubChem (CID 106427308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).