2-bromo-5-(methylaminomethyl)-N-(2-methylsulfanylethyl)benzenesulfonamide

C11H17BrN2O2S2 — CID 106063664

IUPAC2-bromo-5-(methylaminomethyl)-N-(2-methylsulfanylethyl)benzenesulfonamide
SMILESCNCc1ccc(Br)c(S(=O)(=O)NCCSC)c1
InChIInChI=1S/C11H17BrN2O2S2/c1-13-8-9-3-4-10(12)11(7-9)18(15,16)14-5-6-17-2/h3-4,7,13-14H,5-6,8H2,1-2H3
InChIKeyDDSYCTDHMUWQKH-UHFFFAOYSA-N
MW353.31 g/mol
LogP1.81
Rot. Bonds7

About 2-bromo-5-(methylaminomethyl)-N-(2-methylsulfanylethyl)benzenesulfonamide

2-bromo-5-(methylaminomethyl)-N-(2-methylsulfanylethyl)benzenesulfonamide (PubChem CID 106063664) has the molecular formula C11H17BrN2O2S2 and a molecular weight of 353.31 g/mol. Its IUPAC name is 2-bromo-5-(methylaminomethyl)-N-(2-methylsulfanylethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-5-(methylaminomethyl)-N-(2-methylsulfanylethyl)benzenesulfonamide
PubChem CID106063664
Molecular FormulaC11H17BrN2O2S2
Molecular Weight353.31 g/mol
Exact Mass351.99
IUPAC Name2-bromo-5-(methylaminomethyl)-N-(2-methylsulfanylethyl)benzenesulfonamide
SMILESCNCc1ccc(Br)c(S(=O)(=O)NCCSC)c1
InChIInChI=1S/C11H17BrN2O2S2/c1-13-8-9-3-4-10(12)11(7-9)18(15,16)14-5-6-17-2/h3-4,7,13-14H,5-6,8H2,1-2H3
InChIKeyDDSYCTDHMUWQKH-UHFFFAOYSA-N
XLogP1.81
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.31
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-bromo-5-(methylaminomethyl)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 106064808
2-bromo-N-(2-ethoxyethyl)-5-(methylaminomethyl)benzenesulfonamide
CID 106019809
2-fluoro-5-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 106077995
2-fluoro-4-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 106078152
2-bromo-4-(methylaminomethyl)-N-pentylbenzenesulfonamide
CID 106058201
2-bromo-5-(methylaminomethyl)-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide
CID 106424019
2-bromo-5-(ethylaminomethyl)-N-pentylbenzenesulfonamide
CID 106058095
2-bromo-5-(methylaminomethyl)-N-(1-methylcyclopropyl)benzenesulfonamide
CID 113486176
2-bromo-5-(methylaminomethyl)-N-(pyridazin-3-ylmethyl)benzenesulfonamide
CID 106089507
2-bromo-N-(3-methylsulfanylpropyl)-4-(propylaminomethyl)benzenesulfonamide
CID 106066344
1-[3-(methylaminomethyl)phenyl]-N-(2-methylsulfanylethyl)methanesulfonamide
CID 114141318
2-bromo-N-[(1-methoxycyclobutyl)methyl]-5-(methylaminomethyl)benzenesulfonamide
CID 106090990

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(methylaminomethyl)-N-(2-methylsulfanylethyl)benzenesulfonamide?
The IUPAC name of 2-bromo-5-(methylaminomethyl)-N-(2-methylsulfanylethyl)benzenesulfonamide (CID 106063664) is 2-bromo-5-(methylaminomethyl)-N-(2-methylsulfanylethyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-5-(methylaminomethyl)-N-(2-methylsulfanylethyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-5-(methylaminomethyl)-N-(2-methylsulfanylethyl)benzenesulfonamide is CNCc1ccc(Br)c(S(=O)(=O)NCCSC)c1.
What is the InChIKey of 2-bromo-5-(methylaminomethyl)-N-(2-methylsulfanylethyl)benzenesulfonamide?
The InChIKey is DDSYCTDHMUWQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O2S2/c1-13-8-9-3-4-10(12)11(7-9)18(15,16)14-5-6-17-2/h3-4,7,13-14H,5-6,8H2,1-2H3.
What are the key properties of 2-bromo-5-(methylaminomethyl)-N-(2-methylsulfanylethyl)benzenesulfonamide?
2-bromo-5-(methylaminomethyl)-N-(2-methylsulfanylethyl)benzenesulfonamide has a molecular weight of 353.31 g/mol, XLogP of 1.81, 7 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-(2-methylsulfanylethyl)benzenesulfonamide is sourced from PubChem (CID 106063664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).