N-(1,1-dioxothiolan-3-yl)-4-fluoro-3-(methylaminomethyl)benzenesulfonamide

C12H17FN2O4S2 — CID 106059838

IUPACN-(1,1-dioxothiolan-3-yl)-4-fluoro-3-(methylaminomethyl)benzenesulfonamide
SMILESCNCc1cc(S(=O)(=O)NC2CCS(=O)(=O)C2)ccc1F
InChIInChI=1S/C12H17FN2O4S2/c1-14-7-9-6-11(2-3-12(9)13)21(18,19)15-10-4-5-20(16,17)8-10/h2-3,6,10,14-15H,4-5,7-8H2,1H3
InChIKeyQKNFHILRSHEAHA-UHFFFAOYSA-N
MW336.41 g/mol
LogP0.01
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-4-fluoro-3-(methylaminomethyl)benzenesulfonamide

N-(1,1-dioxothiolan-3-yl)-4-fluoro-3-(methylaminomethyl)benzenesulfonamide (PubChem CID 106059838) has the molecular formula C12H17FN2O4S2 and a molecular weight of 336.41 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-4-fluoro-3-(methylaminomethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-4-fluoro-3-(methylaminomethyl)benzenesulfonamide
PubChem CID106059838
Molecular FormulaC12H17FN2O4S2
Molecular Weight336.41 g/mol
Exact Mass336.06
IUPAC NameN-(1,1-dioxothiolan-3-yl)-4-fluoro-3-(methylaminomethyl)benzenesulfonamide
SMILESCNCc1cc(S(=O)(=O)NC2CCS(=O)(=O)C2)ccc1F
InChIInChI=1S/C12H17FN2O4S2/c1-14-7-9-6-11(2-3-12(9)13)21(18,19)15-10-4-5-20(16,17)8-10/h2-3,6,10,14-15H,4-5,7-8H2,1H3
InChIKeyQKNFHILRSHEAHA-UHFFFAOYSA-N
XLogP0.01
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-3-(methylaminomethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
CID 106052530
N-(1,1-dioxothiolan-3-yl)-2-fluoro-4-(methylaminomethyl)benzenesulfonamide
CID 106059854
3-(aminomethyl)-4-chloro-N-(1,1-dioxothiolan-3-yl)benzenesulfonamide
CID 106059892
N-(1,1-dioxothian-3-yl)-4-(methylaminomethyl)benzenesulfonamide
CID 63922792
4-cyano-N-(1,1-dioxothiolan-3-yl)-3-methylbenzenesulfonamide
CID 106832865
N-(1,1-dioxothiolan-3-yl)-2,5-difluorobenzenesulfonamide
CID 110757609
3-amino-N-(1,1-dioxothiolan-3-yl)-5-fluorobenzenesulfonamide
CID 63321949
N-[(3S)-1,1-dioxothiolan-3-yl]benzenesulfonamide
CID 2407943
N-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-4-nitrobenzenesulfonamide
CID 124741614
N-(1,1-dioxothiolan-3-yl)-4-methyl-3-nitrobenzenesulfonamide
CID 2876523
N-(1,1-dioxothiolan-3-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 107326575
N-(1,1-dioxothiolan-3-yl)-3-(1-hydroxyethyl)benzenesulfonamide
CID 43507358

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-fluoro-3-(methylaminomethyl)benzenesulfonamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-fluoro-3-(methylaminomethyl)benzenesulfonamide (CID 106059838) is N-(1,1-dioxothiolan-3-yl)-4-fluoro-3-(methylaminomethyl)benzenesulfonamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-4-fluoro-3-(methylaminomethyl)benzenesulfonamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-4-fluoro-3-(methylaminomethyl)benzenesulfonamide is CNCc1cc(S(=O)(=O)NC2CCS(=O)(=O)C2)ccc1F.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-4-fluoro-3-(methylaminomethyl)benzenesulfonamide?
The InChIKey is QKNFHILRSHEAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O4S2/c1-14-7-9-6-11(2-3-12(9)13)21(18,19)15-10-4-5-20(16,17)8-10/h2-3,6,10,14-15H,4-5,7-8H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-4-fluoro-3-(methylaminomethyl)benzenesulfonamide?
N-(1,1-dioxothiolan-3-yl)-4-fluoro-3-(methylaminomethyl)benzenesulfonamide has a molecular weight of 336.41 g/mol, XLogP of 0.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-4-fluoro-3-(methylaminomethyl)benzenesulfonamide is sourced from PubChem (CID 106059838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).