2-bromo-5-(methylaminomethyl)-N-(1-methylcyclopropyl)benzenesulfonamide

C12H17BrN2O2S — CID 113486176

IUPAC2-bromo-5-(methylaminomethyl)-N-(1-methylcyclopropyl)benzenesulfonamide
SMILESCNCc1ccc(Br)c(S(=O)(=O)NC2(C)CC2)c1
InChIInChI=1S/C12H17BrN2O2S/c1-12(5-6-12)15-18(16,17)11-7-9(8-14-2)3-4-10(11)13/h3-4,7,14-15H,5-6,8H2,1-2H3
InChIKeyXWQSCZQNVQYQGU-UHFFFAOYSA-N
MW333.25 g/mol
LogP2.00
Rot. Bonds5

About 2-bromo-5-(methylaminomethyl)-N-(1-methylcyclopropyl)benzenesulfonamide

2-bromo-5-(methylaminomethyl)-N-(1-methylcyclopropyl)benzenesulfonamide (PubChem CID 113486176) has the molecular formula C12H17BrN2O2S and a molecular weight of 333.25 g/mol. Its IUPAC name is 2-bromo-5-(methylaminomethyl)-N-(1-methylcyclopropyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-5-(methylaminomethyl)-N-(1-methylcyclopropyl)benzenesulfonamide
PubChem CID113486176
Molecular FormulaC12H17BrN2O2S
Molecular Weight333.25 g/mol
Exact Mass332.02
IUPAC Name2-bromo-5-(methylaminomethyl)-N-(1-methylcyclopropyl)benzenesulfonamide
SMILESCNCc1ccc(Br)c(S(=O)(=O)NC2(C)CC2)c1
InChIInChI=1S/C12H17BrN2O2S/c1-12(5-6-12)15-18(16,17)11-7-9(8-14-2)3-4-10(11)13/h3-4,7,14-15H,5-6,8H2,1-2H3
InChIKeyXWQSCZQNVQYQGU-UHFFFAOYSA-N
XLogP2.00
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-dibromo-N-(1-methylcyclopropyl)benzenesulfonamide
CID 115634630
2-fluoro-4-(methylaminomethyl)-N-(1-methylcyclohexyl)benzenesulfonamide
CID 79179658
2-bromo-N-[(1-methoxycyclobutyl)methyl]-5-(methylaminomethyl)benzenesulfonamide
CID 106090990
2-bromo-5-(methylaminomethyl)-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 106063664
2-bromo-4-(methylaminomethyl)-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide
CID 106218751
2-bromo-5-(methylaminomethyl)-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 106025360
2-bromo-N-(2-ethoxyethyl)-5-(methylaminomethyl)benzenesulfonamide
CID 106019809
2-bromo-5-(methylaminomethyl)-N-(thian-2-ylmethyl)benzenesulfonamide
CID 106072208
2-bromo-5-(methylaminomethyl)-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide
CID 106424019
2-bromo-5-(methylaminomethyl)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 106064808
2-bromo-5-(methylaminomethyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide
CID 106089115
2-bromo-5-(methylaminomethyl)-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide
CID 106081796

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(methylaminomethyl)-N-(1-methylcyclopropyl)benzenesulfonamide?
The IUPAC name of 2-bromo-5-(methylaminomethyl)-N-(1-methylcyclopropyl)benzenesulfonamide (CID 113486176) is 2-bromo-5-(methylaminomethyl)-N-(1-methylcyclopropyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-5-(methylaminomethyl)-N-(1-methylcyclopropyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-5-(methylaminomethyl)-N-(1-methylcyclopropyl)benzenesulfonamide is CNCc1ccc(Br)c(S(=O)(=O)NC2(C)CC2)c1.
What is the InChIKey of 2-bromo-5-(methylaminomethyl)-N-(1-methylcyclopropyl)benzenesulfonamide?
The InChIKey is XWQSCZQNVQYQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2S/c1-12(5-6-12)15-18(16,17)11-7-9(8-14-2)3-4-10(11)13/h3-4,7,14-15H,5-6,8H2,1-2H3.
What are the key properties of 2-bromo-5-(methylaminomethyl)-N-(1-methylcyclopropyl)benzenesulfonamide?
2-bromo-5-(methylaminomethyl)-N-(1-methylcyclopropyl)benzenesulfonamide has a molecular weight of 333.25 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(methylaminomethyl)-N-(1-methylcyclopropyl)benzenesulfonamide is sourced from PubChem (CID 113486176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).