5-(aminomethyl)-3-bromo-N-(2-butoxyethyl)-2-methylbenzenesulfonamide

C14H23BrN2O3S — CID 106017604

IUPAC5-(aminomethyl)-3-bromo-N-(2-butoxyethyl)-2-methylbenzenesulfonamide
SMILESCCCCOCCNS(=O)(=O)c1cc(CN)cc(Br)c1C
InChIInChI=1S/C14H23BrN2O3S/c1-3-4-6-20-7-5-17-21(18,19)14-9-12(10-16)8-13(15)11(14)2/h8-9,17H,3-7,10,16H2,1-2H3
InChIKeyDWOMJCCCYOCQHA-UHFFFAOYSA-N
MW379.32 g/mol
LogP2.31
Rot. Bonds9

About 5-(aminomethyl)-3-bromo-N-(2-butoxyethyl)-2-methylbenzenesulfonamide

5-(aminomethyl)-3-bromo-N-(2-butoxyethyl)-2-methylbenzenesulfonamide (PubChem CID 106017604) has the molecular formula C14H23BrN2O3S and a molecular weight of 379.32 g/mol. Its IUPAC name is 5-(aminomethyl)-3-bromo-N-(2-butoxyethyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-3-bromo-N-(2-butoxyethyl)-2-methylbenzenesulfonamide
PubChem CID106017604
Molecular FormulaC14H23BrN2O3S
Molecular Weight379.32 g/mol
Exact Mass378.06
IUPAC Name5-(aminomethyl)-3-bromo-N-(2-butoxyethyl)-2-methylbenzenesulfonamide
SMILESCCCCOCCNS(=O)(=O)c1cc(CN)cc(Br)c1C
InChIInChI=1S/C14H23BrN2O3S/c1-3-4-6-20-7-5-17-21(18,19)14-9-12(10-16)8-13(15)11(14)2/h8-9,17H,3-7,10,16H2,1-2H3
InChIKeyDWOMJCCCYOCQHA-UHFFFAOYSA-N
XLogP2.31
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.32
LogP ≤ 52.31
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

3-amino-5-bromo-N-(2-butoxyethyl)-2-methylbenzenesulfonamide
CID 114379255
3-(aminomethyl)-N-(2-butoxyethyl)-5-chloro-2-methylbenzenesulfonamide
CID 106017638
5-(aminomethyl)-3-bromo-2-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 106059205
3-(aminomethyl)-5-bromo-N-(2-butoxyethyl)-2-fluorobenzenesulfonamide
CID 106017574
5-(aminomethyl)-3-bromo-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
CID 106433770
5-(aminomethyl)-3-bromo-2-methyl-N-(2-pyrazol-1-ylethyl)benzenesulfonamide
CID 106054607
3-bromo-5-(hydroxymethyl)-N-(2-methoxyethyl)-2-methylbenzenesulfonamide
CID 81488279
4-bromo-N-(2-butoxyethyl)-2-fluorobenzenesulfonamide
CID 116528205
5-(aminomethyl)-3-bromo-2-methyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 106016086
5-(aminomethyl)-3-bromo-2-methyl-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzenesulfonamide
CID 106411171
4-(bromomethyl)-N-(2-butoxyethyl)benzenesulfonamide
CID 65480429
5-(aminomethyl)-3-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-methylbenzenesulfonamide
CID 81481745

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-3-bromo-N-(2-butoxyethyl)-2-methylbenzenesulfonamide?
The IUPAC name of 5-(aminomethyl)-3-bromo-N-(2-butoxyethyl)-2-methylbenzenesulfonamide (CID 106017604) is 5-(aminomethyl)-3-bromo-N-(2-butoxyethyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-(aminomethyl)-3-bromo-N-(2-butoxyethyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 5-(aminomethyl)-3-bromo-N-(2-butoxyethyl)-2-methylbenzenesulfonamide is CCCCOCCNS(=O)(=O)c1cc(CN)cc(Br)c1C.
What is the InChIKey of 5-(aminomethyl)-3-bromo-N-(2-butoxyethyl)-2-methylbenzenesulfonamide?
The InChIKey is DWOMJCCCYOCQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2O3S/c1-3-4-6-20-7-5-17-21(18,19)14-9-12(10-16)8-13(15)11(14)2/h8-9,17H,3-7,10,16H2,1-2H3.
What are the key properties of 5-(aminomethyl)-3-bromo-N-(2-butoxyethyl)-2-methylbenzenesulfonamide?
5-(aminomethyl)-3-bromo-N-(2-butoxyethyl)-2-methylbenzenesulfonamide has a molecular weight of 379.32 g/mol, XLogP of 2.31, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-3-bromo-N-(2-butoxyethyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 106017604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).