3-(ethylaminomethyl)-2,4-difluoro-N-(thiolan-3-yl)benzenesulfonamide

C13H18F2N2O2S2 — CID 106086315

IUPAC3-(ethylaminomethyl)-2,4-difluoro-N-(thiolan-3-yl)benzenesulfonamide
SMILESCCNCc1c(F)ccc(S(=O)(=O)NC2CCSC2)c1F
InChIInChI=1S/C13H18F2N2O2S2/c1-2-16-7-10-11(14)3-4-12(13(10)15)21(18,19)17-9-5-6-20-8-9/h3-4,9,16-17H,2,5-8H2,1H3
InChIKeyUZOVPJJJXZPLEE-UHFFFAOYSA-N
MW336.43 g/mol
LogP1.86
Rot. Bonds6

About 3-(ethylaminomethyl)-2,4-difluoro-N-(thiolan-3-yl)benzenesulfonamide

3-(ethylaminomethyl)-2,4-difluoro-N-(thiolan-3-yl)benzenesulfonamide (PubChem CID 106086315) has the molecular formula C13H18F2N2O2S2 and a molecular weight of 336.43 g/mol. Its IUPAC name is 3-(ethylaminomethyl)-2,4-difluoro-N-(thiolan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(ethylaminomethyl)-2,4-difluoro-N-(thiolan-3-yl)benzenesulfonamide
PubChem CID106086315
Molecular FormulaC13H18F2N2O2S2
Molecular Weight336.43 g/mol
Exact Mass336.08
IUPAC Name3-(ethylaminomethyl)-2,4-difluoro-N-(thiolan-3-yl)benzenesulfonamide
SMILESCCNCc1c(F)ccc(S(=O)(=O)NC2CCSC2)c1F
InChIInChI=1S/C13H18F2N2O2S2/c1-2-16-7-10-11(14)3-4-12(13(10)15)21(18,19)17-9-5-6-20-8-9/h3-4,9,16-17H,2,5-8H2,1H3
InChIKeyUZOVPJJJXZPLEE-UHFFFAOYSA-N
XLogP1.86
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(ethylaminomethyl)-2-fluoro-N-(thian-3-yl)benzenesulfonamide
CID 106081559
4-(ethylaminomethyl)-2-methoxy-N-(thiolan-3-yl)benzenesulfonamide
CID 106086377
N-(cyclobutylmethyl)-3-(ethylaminomethyl)-2,4-difluorobenzenesulfonamide
CID 106024720
3-(ethylaminomethyl)-N-(thiolan-3-yl)benzenesulfonamide
CID 106086182
2-(ethylaminomethyl)-N-(thian-4-yl)benzenesulfonamide
CID 106084383
2-bromo-4-(propylaminomethyl)-N-(thiolan-3-yl)benzenesulfonamide
CID 106086331
4-(ethylaminomethyl)-N-(thiolan-3-yl)-1H-pyrazole-5-sulfonamide
CID 106086431
2-bromo-5-(ethylaminomethyl)-N-(thian-3-yl)benzenesulfonamide
CID 106081365
3-(ethylaminomethyl)-2-methyl-N-(thian-4-yl)benzenesulfonamide
CID 106084483
5-(ethylaminomethyl)-2-methyl-N-(thian-4-yl)benzenesulfonamide
CID 106084377
N-cyclopropyl-2,4-difluoro-3-propanoylbenzenesulfonamide
CID 70931231
5-amino-3-fluoro-2-methyl-N-(thiolan-3-yl)benzenesulfonamide
CID 103062299

Frequently Asked Questions

What is the IUPAC name of 3-(ethylaminomethyl)-2,4-difluoro-N-(thiolan-3-yl)benzenesulfonamide?
The IUPAC name of 3-(ethylaminomethyl)-2,4-difluoro-N-(thiolan-3-yl)benzenesulfonamide (CID 106086315) is 3-(ethylaminomethyl)-2,4-difluoro-N-(thiolan-3-yl)benzenesulfonamide.
What is the SMILES notation for 3-(ethylaminomethyl)-2,4-difluoro-N-(thiolan-3-yl)benzenesulfonamide?
The canonical SMILES for 3-(ethylaminomethyl)-2,4-difluoro-N-(thiolan-3-yl)benzenesulfonamide is CCNCc1c(F)ccc(S(=O)(=O)NC2CCSC2)c1F.
What is the InChIKey of 3-(ethylaminomethyl)-2,4-difluoro-N-(thiolan-3-yl)benzenesulfonamide?
The InChIKey is UZOVPJJJXZPLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O2S2/c1-2-16-7-10-11(14)3-4-12(13(10)15)21(18,19)17-9-5-6-20-8-9/h3-4,9,16-17H,2,5-8H2,1H3.
What are the key properties of 3-(ethylaminomethyl)-2,4-difluoro-N-(thiolan-3-yl)benzenesulfonamide?
3-(ethylaminomethyl)-2,4-difluoro-N-(thiolan-3-yl)benzenesulfonamide has a molecular weight of 336.43 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylaminomethyl)-2,4-difluoro-N-(thiolan-3-yl)benzenesulfonamide is sourced from PubChem (CID 106086315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).