3-(ethylaminomethyl)-N-(thiolan-3-yl)benzenesulfonamide

C13H20N2O2S2 — CID 106086182

IUPAC3-(ethylaminomethyl)-N-(thiolan-3-yl)benzenesulfonamide
SMILESCCNCc1cccc(S(=O)(=O)NC2CCSC2)c1
InChIInChI=1S/C13H20N2O2S2/c1-2-14-9-11-4-3-5-13(8-11)19(16,17)15-12-6-7-18-10-12/h3-5,8,12,14-15H,2,6-7,9-10H2,1H3
InChIKeyUDTCMKIDEJXZNP-UHFFFAOYSA-N
MW300.45 g/mol
LogP1.58
Rot. Bonds6

About 3-(ethylaminomethyl)-N-(thiolan-3-yl)benzenesulfonamide

3-(ethylaminomethyl)-N-(thiolan-3-yl)benzenesulfonamide (PubChem CID 106086182) has the molecular formula C13H20N2O2S2 and a molecular weight of 300.45 g/mol. Its IUPAC name is 3-(ethylaminomethyl)-N-(thiolan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(ethylaminomethyl)-N-(thiolan-3-yl)benzenesulfonamide
PubChem CID106086182
Molecular FormulaC13H20N2O2S2
Molecular Weight300.45 g/mol
Exact Mass300.10
IUPAC Name3-(ethylaminomethyl)-N-(thiolan-3-yl)benzenesulfonamide
SMILESCCNCc1cccc(S(=O)(=O)NC2CCSC2)c1
InChIInChI=1S/C13H20N2O2S2/c1-2-14-9-11-4-3-5-13(8-11)19(16,17)15-12-6-7-18-10-12/h3-5,8,12,14-15H,2,6-7,9-10H2,1H3
InChIKeyUDTCMKIDEJXZNP-UHFFFAOYSA-N
XLogP1.58
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(ethylaminomethyl)-2-methoxy-N-(thiolan-3-yl)benzenesulfonamide
CID 106086377
3-(1-aminopropyl)-N-(thiolan-3-yl)benzenesulfonamide
CID 103063575
3-(ethylaminomethyl)-N-(thiolan-2-ylmethyl)benzenesulfonamide
CID 106071571
5-(ethylaminomethyl)-2-fluoro-N-(thian-3-yl)benzenesulfonamide
CID 106081559
2-bromo-5-(ethylaminomethyl)-N-(thian-3-yl)benzenesulfonamide
CID 106081365
5-(ethylaminomethyl)-2-methyl-N-(thian-4-yl)benzenesulfonamide
CID 106084377
N-cyclopropyl-3-ethylbenzenesulfonamide
CID 70914015
3-(ethylaminomethyl)-2,4-difluoro-N-(thiolan-3-yl)benzenesulfonamide
CID 106086315
N-(pyridin-3-ylmethyl)-3-[[(3R)-thiolan-3-yl]sulfamoyl]benzamide
CID 97188968
N-methyl-3-[(thian-3-ylamino)methyl]benzenesulfonamide
CID 86787431
2-bromo-4-(propylaminomethyl)-N-(thiolan-3-yl)benzenesulfonamide
CID 106086331
4-[2-(propylamino)ethyl]-N-(thiolan-3-yl)benzenesulfonamide
CID 106086339

Frequently Asked Questions

What is the IUPAC name of 3-(ethylaminomethyl)-N-(thiolan-3-yl)benzenesulfonamide?
The IUPAC name of 3-(ethylaminomethyl)-N-(thiolan-3-yl)benzenesulfonamide (CID 106086182) is 3-(ethylaminomethyl)-N-(thiolan-3-yl)benzenesulfonamide.
What is the SMILES notation for 3-(ethylaminomethyl)-N-(thiolan-3-yl)benzenesulfonamide?
The canonical SMILES for 3-(ethylaminomethyl)-N-(thiolan-3-yl)benzenesulfonamide is CCNCc1cccc(S(=O)(=O)NC2CCSC2)c1.
What is the InChIKey of 3-(ethylaminomethyl)-N-(thiolan-3-yl)benzenesulfonamide?
The InChIKey is UDTCMKIDEJXZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S2/c1-2-14-9-11-4-3-5-13(8-11)19(16,17)15-12-6-7-18-10-12/h3-5,8,12,14-15H,2,6-7,9-10H2,1H3.
What are the key properties of 3-(ethylaminomethyl)-N-(thiolan-3-yl)benzenesulfonamide?
3-(ethylaminomethyl)-N-(thiolan-3-yl)benzenesulfonamide has a molecular weight of 300.45 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylaminomethyl)-N-(thiolan-3-yl)benzenesulfonamide is sourced from PubChem (CID 106086182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).