2-bromo-5-(methylaminomethyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide

C13H19BrN2O2S2 — CID 106089115

IUPAC2-bromo-5-(methylaminomethyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide
SMILESCNCc1ccc(Br)c(S(=O)(=O)NCC2CCSC2)c1
InChIInChI=1S/C13H19BrN2O2S2/c1-15-7-10-2-3-12(14)13(6-10)20(17,18)16-8-11-4-5-19-9-11/h2-3,6,11,15-16H,4-5,7-9H2,1H3
InChIKeyUFLIAMKMMFUWLS-UHFFFAOYSA-N
MW379.35 g/mol
LogP2.20
Rot. Bonds6

About 2-bromo-5-(methylaminomethyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide

2-bromo-5-(methylaminomethyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide (PubChem CID 106089115) has the molecular formula C13H19BrN2O2S2 and a molecular weight of 379.35 g/mol. Its IUPAC name is 2-bromo-5-(methylaminomethyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-5-(methylaminomethyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide
PubChem CID106089115
Molecular FormulaC13H19BrN2O2S2
Molecular Weight379.35 g/mol
Exact Mass378.01
IUPAC Name2-bromo-5-(methylaminomethyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide
SMILESCNCc1ccc(Br)c(S(=O)(=O)NCC2CCSC2)c1
InChIInChI=1S/C13H19BrN2O2S2/c1-15-7-10-2-3-12(14)13(6-10)20(17,18)16-8-11-4-5-19-9-11/h2-3,6,11,15-16H,4-5,7-9H2,1H3
InChIKeyUFLIAMKMMFUWLS-UHFFFAOYSA-N
XLogP2.20
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.35
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-5-(methylaminomethyl)-N-(thian-2-ylmethyl)benzenesulfonamide
CID 106072208
5-(aminomethyl)-2-methyl-N-(thiolan-3-ylmethyl)benzenesulfonamide
CID 106089158
5-(methylaminomethyl)-N-(thiolan-3-ylmethyl)thiophene-2-sulfonamide
CID 106089015
4-ethyl-3-(methylaminomethyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide
CID 106089113
2-chloro-N-(1,4-dithian-2-ylmethyl)-5-(methylaminomethyl)benzenesulfonamide
CID 106078391
2-bromo-5-(methylaminomethyl)-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 106063664
5-(aminomethyl)-2-bromo-N-[(4-methylcyclohexyl)methyl]benzenesulfonamide
CID 106062370
5-amino-2-ethyl-N-(thiolan-3-ylmethyl)benzenesulfonamide
CID 107294844
2-bromo-5-(methylaminomethyl)-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 106025360
2-bromo-5-(methylaminomethyl)-N-(1-methylcyclopropyl)benzenesulfonamide
CID 113486176
5-bromo-N-(thiolan-3-ylmethyl)thiophene-2-sulfonamide
CID 107297938
2-bromo-N-(2-ethoxyethyl)-5-(methylaminomethyl)benzenesulfonamide
CID 106019809

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(methylaminomethyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 2-bromo-5-(methylaminomethyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide (CID 106089115) is 2-bromo-5-(methylaminomethyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-5-(methylaminomethyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-5-(methylaminomethyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide is CNCc1ccc(Br)c(S(=O)(=O)NCC2CCSC2)c1.
What is the InChIKey of 2-bromo-5-(methylaminomethyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide?
The InChIKey is UFLIAMKMMFUWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2S2/c1-15-7-10-2-3-12(14)13(6-10)20(17,18)16-8-11-4-5-19-9-11/h2-3,6,11,15-16H,4-5,7-9H2,1H3.
What are the key properties of 2-bromo-5-(methylaminomethyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide?
2-bromo-5-(methylaminomethyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide has a molecular weight of 379.35 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(methylaminomethyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 106089115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).