4-(2-aminoethyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide

C13H20N2O2S2 — CID 107297050

IUPAC4-(2-aminoethyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide
SMILESNCCc1ccc(S(=O)(=O)NCC2CCSC2)cc1
InChIInChI=1S/C13H20N2O2S2/c14-7-5-11-1-3-13(4-2-11)19(16,17)15-9-12-6-8-18-10-12/h1-4,12,15H,5-10,14H2
InChIKeyWJOCZXQLKXKPDS-UHFFFAOYSA-N
MW300.45 g/mol
LogP1.22
Rot. Bonds6

About 4-(2-aminoethyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide

4-(2-aminoethyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide (PubChem CID 107297050) has the molecular formula C13H20N2O2S2 and a molecular weight of 300.45 g/mol. Its IUPAC name is 4-(2-aminoethyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(2-aminoethyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide
PubChem CID107297050
Molecular FormulaC13H20N2O2S2
Molecular Weight300.45 g/mol
Exact Mass300.10
IUPAC Name4-(2-aminoethyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide
SMILESNCCc1ccc(S(=O)(=O)NCC2CCSC2)cc1
InChIInChI=1S/C13H20N2O2S2/c14-7-5-11-1-3-13(4-2-11)19(16,17)15-9-12-6-8-18-10-12/h1-4,12,15H,5-10,14H2
InChIKeyWJOCZXQLKXKPDS-UHFFFAOYSA-N
XLogP1.22
TPSA72.19 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 ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-aminoethyl)-N-(thiolan-2-ylmethyl)benzenesulfonamide
CID 80586512
6-chloro-N-(thiolan-3-ylmethyl)pyridine-3-sulfonamide
CID 107295654
5-(aminomethyl)-2-methyl-N-(thiolan-3-ylmethyl)benzenesulfonamide
CID 106089158
4-ethyl-3-(methylaminomethyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide
CID 106089113
4-amino-3-nitro-N-(thiolan-3-ylmethyl)benzenesulfonamide
CID 107297052
N-ethyl-4-(thiolan-3-ylmethylamino)benzenesulfonamide
CID 107131760
2-amino-N-(thiolan-3-ylmethyl)quinoline-6-sulfonamide
CID 107298100
4-hydroxy-3-nitro-N-(thiolan-3-ylmethyl)benzenesulfonamide
CID 107297324
4-(2-aminoethyl)-N-ethylbenzenesulfonamide
CID 16643231
5-amino-2-ethyl-N-(thiolan-3-ylmethyl)benzenesulfonamide
CID 107294844
3-amino-5-fluoro-4-methoxy-N-(thiolan-3-ylmethyl)benzenesulfonamide
CID 107294772
5-bromo-N-(thiolan-3-ylmethyl)thiophene-2-sulfonamide
CID 107297938

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-(2-aminoethyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide (CID 107297050) is 4-(2-aminoethyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-(2-aminoethyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-(2-aminoethyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide is NCCc1ccc(S(=O)(=O)NCC2CCSC2)cc1.
What is the InChIKey of 4-(2-aminoethyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide?
The InChIKey is WJOCZXQLKXKPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S2/c14-7-5-11-1-3-13(4-2-11)19(16,17)15-9-12-6-8-18-10-12/h1-4,12,15H,5-10,14H2.
What are the key properties of 4-(2-aminoethyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide?
4-(2-aminoethyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide has a molecular weight of 300.45 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 107297050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).