2-bromo-5-(methylaminomethyl)-N-(thian-2-ylmethyl)benzenesulfonamide

C14H21BrN2O2S2 — CID 106072208

IUPAC2-bromo-5-(methylaminomethyl)-N-(thian-2-ylmethyl)benzenesulfonamide
SMILESCNCc1ccc(Br)c(S(=O)(=O)NCC2CCCCS2)c1
InChIInChI=1S/C14H21BrN2O2S2/c1-16-9-11-5-6-13(15)14(8-11)21(18,19)17-10-12-4-2-3-7-20-12/h5-6,8,12,16-17H,2-4,7,9-10H2,1H3
InChIKeyOGJKIJOQGMXXTF-UHFFFAOYSA-N
MW393.37 g/mol
LogP2.73
Rot. Bonds6

About 2-bromo-5-(methylaminomethyl)-N-(thian-2-ylmethyl)benzenesulfonamide

2-bromo-5-(methylaminomethyl)-N-(thian-2-ylmethyl)benzenesulfonamide (PubChem CID 106072208) has the molecular formula C14H21BrN2O2S2 and a molecular weight of 393.37 g/mol. Its IUPAC name is 2-bromo-5-(methylaminomethyl)-N-(thian-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-5-(methylaminomethyl)-N-(thian-2-ylmethyl)benzenesulfonamide
PubChem CID106072208
Molecular FormulaC14H21BrN2O2S2
Molecular Weight393.37 g/mol
Exact Mass392.02
IUPAC Name2-bromo-5-(methylaminomethyl)-N-(thian-2-ylmethyl)benzenesulfonamide
SMILESCNCc1ccc(Br)c(S(=O)(=O)NCC2CCCCS2)c1
InChIInChI=1S/C14H21BrN2O2S2/c1-16-9-11-5-6-13(15)14(8-11)21(18,19)17-10-12-4-2-3-7-20-12/h5-6,8,12,16-17H,2-4,7,9-10H2,1H3
InChIKeyOGJKIJOQGMXXTF-UHFFFAOYSA-N
XLogP2.73
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-5-(methylaminomethyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide
CID 106089115
3-(methylaminomethyl)-N-(thian-2-ylmethyl)benzenesulfonamide
CID 106072115
2,3-dimethyl-5-(methylaminomethyl)-N-(thiolan-2-ylmethyl)benzenesulfonamide
CID 106071667
2-(methylaminomethyl)-N-(thian-2-ylmethyl)thiophene-3-sulfonamide
CID 106072195
5-fluoro-2-(methylaminomethyl)-N-(thiolan-2-ylmethyl)benzenesulfonamide
CID 106071622
3-amino-5-bromo-2-methyl-N-(thian-2-ylmethyl)benzenesulfonamide
CID 114379946
2-chloro-N-(1,4-dithian-2-ylmethyl)-5-(methylaminomethyl)benzenesulfonamide
CID 106078391
2-bromo-5-(methylaminomethyl)-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 106063664
2-bromo-N-[(1-methoxycyclobutyl)methyl]-5-(methylaminomethyl)benzenesulfonamide
CID 106090990
4-bromo-N-(thian-2-ylmethyl)benzenesulfonamide
CID 80613183
2-bromo-5-(methylaminomethyl)-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 106025360
2-bromo-5-(methylaminomethyl)-N-(1-methylcyclopropyl)benzenesulfonamide
CID 113486176

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(methylaminomethyl)-N-(thian-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 2-bromo-5-(methylaminomethyl)-N-(thian-2-ylmethyl)benzenesulfonamide (CID 106072208) is 2-bromo-5-(methylaminomethyl)-N-(thian-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-5-(methylaminomethyl)-N-(thian-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-5-(methylaminomethyl)-N-(thian-2-ylmethyl)benzenesulfonamide is CNCc1ccc(Br)c(S(=O)(=O)NCC2CCCCS2)c1.
What is the InChIKey of 2-bromo-5-(methylaminomethyl)-N-(thian-2-ylmethyl)benzenesulfonamide?
The InChIKey is OGJKIJOQGMXXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2S2/c1-16-9-11-5-6-13(15)14(8-11)21(18,19)17-10-12-4-2-3-7-20-12/h5-6,8,12,16-17H,2-4,7,9-10H2,1H3.
What are the key properties of 2-bromo-5-(methylaminomethyl)-N-(thian-2-ylmethyl)benzenesulfonamide?
2-bromo-5-(methylaminomethyl)-N-(thian-2-ylmethyl)benzenesulfonamide has a molecular weight of 393.37 g/mol, XLogP of 2.73, 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-(thian-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 106072208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).