N-(1,1-dioxothiolan-3-yl)-5-fluoro-N,2-dimethylbenzenesulfonamide

C12H16FNO4S2 — CID 47190070

IUPACN-(1,1-dioxothiolan-3-yl)-5-fluoro-N,2-dimethylbenzenesulfonamide
SMILESCc1ccc(F)cc1S(=O)(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H16FNO4S2/c1-9-3-4-10(13)7-12(9)20(17,18)14(2)11-5-6-19(15,16)8-11/h3-4,7,11H,5-6,8H2,1-2H3
InChIKeyJNWLGPXFTNSXPM-UHFFFAOYSA-N
MW321.39 g/mol
LogP0.94
Rot. Bonds3

About N-(1,1-dioxothiolan-3-yl)-5-fluoro-N,2-dimethylbenzenesulfonamide

N-(1,1-dioxothiolan-3-yl)-5-fluoro-N,2-dimethylbenzenesulfonamide (PubChem CID 47190070) has the molecular formula C12H16FNO4S2 and a molecular weight of 321.39 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-5-fluoro-N,2-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-5-fluoro-N,2-dimethylbenzenesulfonamide
PubChem CID47190070
Molecular FormulaC12H16FNO4S2
Molecular Weight321.39 g/mol
Exact Mass321.05
IUPAC NameN-(1,1-dioxothiolan-3-yl)-5-fluoro-N,2-dimethylbenzenesulfonamide
SMILESCc1ccc(F)cc1S(=O)(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H16FNO4S2/c1-9-3-4-10(13)7-12(9)20(17,18)14(2)11-5-6-19(15,16)8-11/h3-4,7,11H,5-6,8H2,1-2H3
InChIKeyJNWLGPXFTNSXPM-UHFFFAOYSA-N
XLogP0.94
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide
CID 43648484
N-[(3S)-1,1-dioxothiolan-3-yl]-N,2,4-trimethylbenzenesulfonamide
CID 129370634
N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-2-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 97185751
N-(1,1-dioxothiolan-3-yl)-4-fluoro-2-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 43047631
3-chloro-N-(1,1-dioxothiolan-3-yl)-N,4-dimethylbenzenesulfonamide
CID 47190072
N-[(3S)-1,1-dioxothiolan-3-yl]-N,2,3,5,6-pentamethylbenzenesulfonamide
CID 7999416
4-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-2-fluoro-N-methylbenzenesulfonamide
CID 79177232
3-amino-N-(1,1-dioxothiolan-3-yl)-5-fluoro-N-methylbenzenesulfonamide
CID 63321663
2-amino-5-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide
CID 60988461
N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-3-fluoro-4-methylbenzenesulfonamide
CID 56684512
N-(1,1-dioxothiolan-3-yl)-4-methoxy-N,2,3-trimethylbenzenesulfonamide
CID 110758610
3-chloro-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide
CID 47113430

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-5-fluoro-N,2-dimethylbenzenesulfonamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-5-fluoro-N,2-dimethylbenzenesulfonamide (CID 47190070) is N-(1,1-dioxothiolan-3-yl)-5-fluoro-N,2-dimethylbenzenesulfonamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-5-fluoro-N,2-dimethylbenzenesulfonamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-5-fluoro-N,2-dimethylbenzenesulfonamide is Cc1ccc(F)cc1S(=O)(=O)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-5-fluoro-N,2-dimethylbenzenesulfonamide?
The InChIKey is JNWLGPXFTNSXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4S2/c1-9-3-4-10(13)7-12(9)20(17,18)14(2)11-5-6-19(15,16)8-11/h3-4,7,11H,5-6,8H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-5-fluoro-N,2-dimethylbenzenesulfonamide?
N-(1,1-dioxothiolan-3-yl)-5-fluoro-N,2-dimethylbenzenesulfonamide has a molecular weight of 321.39 g/mol, XLogP of 0.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-5-fluoro-N,2-dimethylbenzenesulfonamide is sourced from PubChem (CID 47190070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).