3-(aminomethyl)-N-(1,4-dithian-2-ylmethyl)-2-methylbenzenesulfonamide

C13H20N2O2S3 — CID 106078424

IUPAC3-(aminomethyl)-N-(1,4-dithian-2-ylmethyl)-2-methylbenzenesulfonamide
SMILESCc1c(CN)cccc1S(=O)(=O)NCC1CSCCS1
InChIInChI=1S/C13H20N2O2S3/c1-10-11(7-14)3-2-4-13(10)20(16,17)15-8-12-9-18-5-6-19-12/h2-4,12,15H,5-9,14H2,1H3
InChIKeyGDYUCFODJQPJHD-UHFFFAOYSA-N
MW332.52 g/mol
LogP1.58
Rot. Bonds5

About 3-(aminomethyl)-N-(1,4-dithian-2-ylmethyl)-2-methylbenzenesulfonamide

3-(aminomethyl)-N-(1,4-dithian-2-ylmethyl)-2-methylbenzenesulfonamide (PubChem CID 106078424) has the molecular formula C13H20N2O2S3 and a molecular weight of 332.52 g/mol. Its IUPAC name is 3-(aminomethyl)-N-(1,4-dithian-2-ylmethyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-N-(1,4-dithian-2-ylmethyl)-2-methylbenzenesulfonamide
PubChem CID106078424
Molecular FormulaC13H20N2O2S3
Molecular Weight332.52 g/mol
Exact Mass332.07
IUPAC Name3-(aminomethyl)-N-(1,4-dithian-2-ylmethyl)-2-methylbenzenesulfonamide
SMILESCc1c(CN)cccc1S(=O)(=O)NCC1CSCCS1
InChIInChI=1S/C13H20N2O2S3/c1-10-11(7-14)3-2-4-13(10)20(16,17)15-8-12-9-18-5-6-19-12/h2-4,12,15H,5-9,14H2,1H3
InChIKeyGDYUCFODJQPJHD-UHFFFAOYSA-N
XLogP1.58
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.52
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,4-dithian-2-ylmethyl)-2-fluorobenzenesulfonamide
CID 115685195
5-(aminomethyl)-N-(1,4-dithian-2-ylmethyl)-2-methylthiophene-3-sulfonamide
CID 106078465
3-(aminomethyl)-2,5-dichloro-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide
CID 106078374
3-(aminomethyl)-5-bromo-N-(1,4-dithian-2-ylmethyl)-2-fluorobenzenesulfonamide
CID 106078416
3-(aminomethyl)-2-methyl-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide
CID 106327376
3-(ethylaminomethyl)-2-methyl-N-(thiolan-2-ylmethyl)benzenesulfonamide
CID 106071713
N-[[(2S)-1,4-dithian-2-yl]methyl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 95975392
3-(aminomethyl)-2-methyl-N-pentylbenzenesulfonamide
CID 106058253
2,5-dibromo-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide
CID 113253321
2-[(sulfamoylamino)methyl]-1,4-dithiane
CID 115688641
4-bromo-2-chloro-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide
CID 113253324
3-(aminomethyl)-N-[2-[cyclopropyl(methyl)amino]propyl]-2-methylbenzenesulfonamide
CID 106094144

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-(1,4-dithian-2-ylmethyl)-2-methylbenzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-N-(1,4-dithian-2-ylmethyl)-2-methylbenzenesulfonamide (CID 106078424) is 3-(aminomethyl)-N-(1,4-dithian-2-ylmethyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-N-(1,4-dithian-2-ylmethyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-N-(1,4-dithian-2-ylmethyl)-2-methylbenzenesulfonamide is Cc1c(CN)cccc1S(=O)(=O)NCC1CSCCS1.
What is the InChIKey of 3-(aminomethyl)-N-(1,4-dithian-2-ylmethyl)-2-methylbenzenesulfonamide?
The InChIKey is GDYUCFODJQPJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S3/c1-10-11(7-14)3-2-4-13(10)20(16,17)15-8-12-9-18-5-6-19-12/h2-4,12,15H,5-9,14H2,1H3.
What are the key properties of 3-(aminomethyl)-N-(1,4-dithian-2-ylmethyl)-2-methylbenzenesulfonamide?
3-(aminomethyl)-N-(1,4-dithian-2-ylmethyl)-2-methylbenzenesulfonamide has a molecular weight of 332.52 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-(1,4-dithian-2-ylmethyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 106078424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).