3-(methylaminomethyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide

C14H22N2O2S2 — CID 106073676

IUPAC3-(methylaminomethyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
SMILESCNCc1cccc(S(=O)(=O)NCC2(C)CCCS2)c1
InChIInChI=1S/C14H22N2O2S2/c1-14(7-4-8-19-14)11-16-20(17,18)13-6-3-5-12(9-13)10-15-2/h3,5-6,9,15-16H,4,7-8,10-11H2,1-2H3
InChIKeyPXISZCUIADDOMY-UHFFFAOYSA-N
MW314.48 g/mol
LogP1.97
Rot. Bonds6

About 3-(methylaminomethyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide

3-(methylaminomethyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide (PubChem CID 106073676) has the molecular formula C14H22N2O2S2 and a molecular weight of 314.48 g/mol. Its IUPAC name is 3-(methylaminomethyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(methylaminomethyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
PubChem CID106073676
Molecular FormulaC14H22N2O2S2
Molecular Weight314.48 g/mol
Exact Mass314.11
IUPAC Name3-(methylaminomethyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
SMILESCNCc1cccc(S(=O)(=O)NCC2(C)CCCS2)c1
InChIInChI=1S/C14H22N2O2S2/c1-14(7-4-8-19-14)11-16-20(17,18)13-6-3-5-12(9-13)10-15-2/h3,5-6,9,15-16H,4,7-8,10-11H2,1-2H3
InChIKeyPXISZCUIADDOMY-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-chloro-4-(methylaminomethyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
CID 106073765
3-acetyl-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
CID 80527077
3-(1-hydroxyethyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
CID 80743981
3-(1-aminopropyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
CID 80743494
4-hydroxy-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
CID 80742757
5-fluoro-2-(methylaminomethyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
CID 106073746
3-(methylaminomethyl)-N-(thian-2-ylmethyl)benzenesulfonamide
CID 106072115
2-methyl-5-(methylaminomethyl)-N-[(2-methylthiolan-2-yl)methyl]furan-3-sulfonamide
CID 106073692
1-[3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]phenyl]-N-methylmethanamine
CID 107460054
4-[(2-methylthiolan-2-yl)methylsulfamoyl]benzenecarbothioamide
CID 80736830
2-amino-6-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
CID 80726242
N-(4-iodophenyl)-3-(methylaminomethyl)benzenesulfonamide
CID 106029553

Frequently Asked Questions

What is the IUPAC name of 3-(methylaminomethyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-(methylaminomethyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide (CID 106073676) is 3-(methylaminomethyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-(methylaminomethyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-(methylaminomethyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide is CNCc1cccc(S(=O)(=O)NCC2(C)CCCS2)c1.
What is the InChIKey of 3-(methylaminomethyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide?
The InChIKey is PXISZCUIADDOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S2/c1-14(7-4-8-19-14)11-16-20(17,18)13-6-3-5-12(9-13)10-15-2/h3,5-6,9,15-16H,4,7-8,10-11H2,1-2H3.
What are the key properties of 3-(methylaminomethyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide?
3-(methylaminomethyl)-N-[(2-methylthiolan-2-yl)methyl]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-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 106073676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).