3-(methylaminomethyl)-N-(thian-2-ylmethyl)benzenesulfonamide

C14H22N2O2S2 — CID 106072115

IUPAC3-(methylaminomethyl)-N-(thian-2-ylmethyl)benzenesulfonamide
SMILESCNCc1cccc(S(=O)(=O)NCC2CCCCS2)c1
InChIInChI=1S/C14H22N2O2S2/c1-15-10-12-5-4-7-14(9-12)20(17,18)16-11-13-6-2-3-8-19-13/h4-5,7,9,13,15-16H,2-3,6,8,10-11H2,1H3
InChIKeyGQDXLMNYFHFKOK-UHFFFAOYSA-N
MW314.48 g/mol
LogP1.97
Rot. Bonds6

About 3-(methylaminomethyl)-N-(thian-2-ylmethyl)benzenesulfonamide

3-(methylaminomethyl)-N-(thian-2-ylmethyl)benzenesulfonamide (PubChem CID 106072115) has the molecular formula C14H22N2O2S2 and a molecular weight of 314.48 g/mol. Its IUPAC name is 3-(methylaminomethyl)-N-(thian-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(methylaminomethyl)-N-(thian-2-ylmethyl)benzenesulfonamide
PubChem CID106072115
Molecular FormulaC14H22N2O2S2
Molecular Weight314.48 g/mol
Exact Mass314.11
IUPAC Name3-(methylaminomethyl)-N-(thian-2-ylmethyl)benzenesulfonamide
SMILESCNCc1cccc(S(=O)(=O)NCC2CCCCS2)c1
InChIInChI=1S/C14H22N2O2S2/c1-15-10-12-5-4-7-14(9-12)20(17,18)16-11-13-6-2-3-8-19-13/h4-5,7,9,13,15-16H,2-3,6,8,10-11H2,1H3
InChIKeyGQDXLMNYFHFKOK-UHFFFAOYSA-N
XLogP1.97
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.48
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(propan-2-ylamino)methyl]-N-(thiolan-2-ylmethyl)benzenesulfonamide
CID 106071641
3-(ethylaminomethyl)-N-(thiolan-2-ylmethyl)benzenesulfonamide
CID 106071571
3-(propylaminomethyl)-N-(thiolan-2-ylmethyl)benzenesulfonamide
CID 106071732
2-bromo-5-(methylaminomethyl)-N-(thian-2-ylmethyl)benzenesulfonamide
CID 106072208
N-(3-cyclopentylpropyl)-3-(methylaminomethyl)benzenesulfonamide
CID 106094503
2,3-dimethyl-5-(methylaminomethyl)-N-(thiolan-2-ylmethyl)benzenesulfonamide
CID 106071667
2-(methylaminomethyl)-N-(thian-2-ylmethyl)thiophene-3-sulfonamide
CID 106072195
N-[2-[cyclopropyl(methyl)amino]ethyl]-3-(methylaminomethyl)benzenesulfonamide
CID 106062682
3-(methylaminomethyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
CID 106073676
4-bromo-N-(thian-2-ylmethyl)benzenesulfonamide
CID 80613183
N-[[3-(methoxymethyl)phenyl]methyl]-1-(thian-2-yl)methanamine
CID 80600459
3-(methylaminomethyl)-N-(2-phenylethyl)benzenesulfonamide
CID 106060159

Frequently Asked Questions

What is the IUPAC name of 3-(methylaminomethyl)-N-(thian-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-(methylaminomethyl)-N-(thian-2-ylmethyl)benzenesulfonamide (CID 106072115) is 3-(methylaminomethyl)-N-(thian-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-(methylaminomethyl)-N-(thian-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-(methylaminomethyl)-N-(thian-2-ylmethyl)benzenesulfonamide is CNCc1cccc(S(=O)(=O)NCC2CCCCS2)c1.
What is the InChIKey of 3-(methylaminomethyl)-N-(thian-2-ylmethyl)benzenesulfonamide?
The InChIKey is GQDXLMNYFHFKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S2/c1-15-10-12-5-4-7-14(9-12)20(17,18)16-11-13-6-2-3-8-19-13/h4-5,7,9,13,15-16H,2-3,6,8,10-11H2,1H3.
What are the key properties of 3-(methylaminomethyl)-N-(thian-2-ylmethyl)benzenesulfonamide?
3-(methylaminomethyl)-N-(thian-2-ylmethyl)benzenesulfonamide has a molecular weight of 314.48 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylaminomethyl)-N-(thian-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 106072115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).