N-(1,1-dioxothiolan-3-yl)-2-fluoro-4-(methylaminomethyl)benzenesulfonamide

C12H17FN2O4S2 — CID 106059854

IUPACN-(1,1-dioxothiolan-3-yl)-2-fluoro-4-(methylaminomethyl)benzenesulfonamide
SMILESCNCc1ccc(S(=O)(=O)NC2CCS(=O)(=O)C2)c(F)c1
InChIInChI=1S/C12H17FN2O4S2/c1-14-7-9-2-3-12(11(13)6-9)21(18,19)15-10-4-5-20(16,17)8-10/h2-3,6,10,14-15H,4-5,7-8H2,1H3
InChIKeyBYTAWKPEWGMFTM-UHFFFAOYSA-N
MW336.41 g/mol
LogP0.01
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-2-fluoro-4-(methylaminomethyl)benzenesulfonamide

N-(1,1-dioxothiolan-3-yl)-2-fluoro-4-(methylaminomethyl)benzenesulfonamide (PubChem CID 106059854) has the molecular formula C12H17FN2O4S2 and a molecular weight of 336.41 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-fluoro-4-(methylaminomethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-fluoro-4-(methylaminomethyl)benzenesulfonamide
PubChem CID106059854
Molecular FormulaC12H17FN2O4S2
Molecular Weight336.41 g/mol
Exact Mass336.06
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-fluoro-4-(methylaminomethyl)benzenesulfonamide
SMILESCNCc1ccc(S(=O)(=O)NC2CCS(=O)(=O)C2)c(F)c1
InChIInChI=1S/C12H17FN2O4S2/c1-14-7-9-2-3-12(11(13)6-9)21(18,19)15-10-4-5-20(16,17)8-10/h2-3,6,10,14-15H,4-5,7-8H2,1H3
InChIKeyBYTAWKPEWGMFTM-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

2-fluoro-4-(methylaminomethyl)-N-(oxolan-3-yl)benzenesulfonamide
CID 106072492
N-(1,1-dioxothiolan-3-yl)-4-fluoro-3-(methylaminomethyl)benzenesulfonamide
CID 106059838
2-fluoro-4-(methylaminomethyl)-N-(3-methylcyclohexyl)benzenesulfonamide
CID 106027547
N-(1,1-dioxothiolan-3-yl)-1-[3-(methylaminomethyl)phenyl]methanesulfonamide
CID 106059827
N-(1,1-dioxothiolan-3-yl)-2,5-difluorobenzenesulfonamide
CID 110757609
N-(1,1-dioxothian-3-yl)-4-(methylaminomethyl)benzenesulfonamide
CID 63922792
2-fluoro-4-(methylaminomethyl)-N-(1-methylcyclohexyl)benzenesulfonamide
CID 79179658
2-amino-N-(1,1-dioxothiolan-3-yl)-4-methylbenzenesulfonamide
CID 43258077
4-(aminomethyl)-N-cyclopropyl-2-fluorobenzenesulfonamide
CID 79190542
N-(1,1-dioxothian-3-yl)-4-(methylaminomethyl)thiophene-2-sulfonamide
CID 106065974
2-fluoro-4-(methylaminomethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 79190978
N-(1,1-dioxothiolan-3-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 107326575

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-fluoro-4-(methylaminomethyl)benzenesulfonamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-fluoro-4-(methylaminomethyl)benzenesulfonamide (CID 106059854) is N-(1,1-dioxothiolan-3-yl)-2-fluoro-4-(methylaminomethyl)benzenesulfonamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-fluoro-4-(methylaminomethyl)benzenesulfonamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-fluoro-4-(methylaminomethyl)benzenesulfonamide is CNCc1ccc(S(=O)(=O)NC2CCS(=O)(=O)C2)c(F)c1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-fluoro-4-(methylaminomethyl)benzenesulfonamide?
The InChIKey is BYTAWKPEWGMFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O4S2/c1-14-7-9-2-3-12(11(13)6-9)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)-2-fluoro-4-(methylaminomethyl)benzenesulfonamide?
N-(1,1-dioxothiolan-3-yl)-2-fluoro-4-(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)-2-fluoro-4-(methylaminomethyl)benzenesulfonamide is sourced from PubChem (CID 106059854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).