N-[2-(1,1-dioxothiolan-3-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide

C13H18FNO4S2 — CID 110723011

IUPACN-[2-(1,1-dioxothiolan-3-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NCCC1CCS(=O)(=O)C1
InChIInChI=1S/C13H18FNO4S2/c1-10-8-12(14)2-3-13(10)21(18,19)15-6-4-11-5-7-20(16,17)9-11/h2-3,8,11,15H,4-7,9H2,1H3
InChIKeyBQROSACGCANAMD-UHFFFAOYSA-N
MW335.42 g/mol
LogP1.24
Rot. Bonds5

About N-[2-(1,1-dioxothiolan-3-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide

N-[2-(1,1-dioxothiolan-3-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide (PubChem CID 110723011) has the molecular formula C13H18FNO4S2 and a molecular weight of 335.42 g/mol. Its IUPAC name is N-[2-(1,1-dioxothiolan-3-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1,1-dioxothiolan-3-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide
PubChem CID110723011
Molecular FormulaC13H18FNO4S2
Molecular Weight335.42 g/mol
Exact Mass335.07
IUPAC NameN-[2-(1,1-dioxothiolan-3-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NCCC1CCS(=O)(=O)C1
InChIInChI=1S/C13H18FNO4S2/c1-10-8-12(14)2-3-13(10)21(18,19)15-6-4-11-5-7-20(16,17)9-11/h2-3,8,11,15H,4-7,9H2,1H3
InChIKeyBQROSACGCANAMD-UHFFFAOYSA-N
XLogP1.24
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(1,1-dioxothiolan-3-yl)propyl]-2,5-dimethylbenzenesulfonamide
CID 110603003
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(4-fluoro-2-methylphenyl)sulfonylamino]acetamide
CID 112994308
N-[2-(1,3-dioxan-2-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide
CID 110370153
N-[(4-chlorocyclohexyl)methyl]-4-fluoro-2-methylbenzenesulfonamide
CID 106136234
5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylbenzenesulfonamide
CID 47171265
4-fluoro-2-methyl-N-[2-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)ethyl]benzenesulfonamide
CID 110716981
N-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide
CID 110415999
4-fluoro-N-(4-iodobutyl)-2-methylbenzenesulfonamide
CID 106846623
4-fluoro-2-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 62663350
4-[2-(1,1-dioxothiolan-3-yl)ethylsulfamoyl]benzoic acid
CID 110723028
N-(2-tert-butylsulfanylethyl)-4-fluoro-2-methylbenzenesulfonamide
CID 95177267
N-(6-chlorohexyl)-4-fluoro-2-methylbenzenesulfonamide
CID 114008823

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide?
The IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide (CID 110723011) is N-[2-(1,1-dioxothiolan-3-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(1,1-dioxothiolan-3-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(1,1-dioxothiolan-3-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide is Cc1cc(F)ccc1S(=O)(=O)NCCC1CCS(=O)(=O)C1.
What is the InChIKey of N-[2-(1,1-dioxothiolan-3-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide?
The InChIKey is BQROSACGCANAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO4S2/c1-10-8-12(14)2-3-13(10)21(18,19)15-6-4-11-5-7-20(16,17)9-11/h2-3,8,11,15H,4-7,9H2,1H3.
What are the key properties of N-[2-(1,1-dioxothiolan-3-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide?
N-[2-(1,1-dioxothiolan-3-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide has a molecular weight of 335.42 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxothiolan-3-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 110723011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).