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

C13H21BrN2O3S — CID 114379255

IUPAC3-amino-5-bromo-N-(2-butoxyethyl)-2-methylbenzenesulfonamide
SMILESCCCCOCCNS(=O)(=O)c1cc(Br)cc(N)c1C
InChIInChI=1S/C13H21BrN2O3S/c1-3-4-6-19-7-5-16-20(17,18)13-9-11(14)8-12(15)10(13)2/h8-9,16H,3-7,15H2,1-2H3
InChIKeyZLLNUPVNJLVMAO-UHFFFAOYSA-N
MW365.29 g/mol
LogP2.43
Rot. Bonds8

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

3-amino-5-bromo-N-(2-butoxyethyl)-2-methylbenzenesulfonamide (PubChem CID 114379255) has the molecular formula C13H21BrN2O3S and a molecular weight of 365.29 g/mol. Its IUPAC name is 3-amino-5-bromo-N-(2-butoxyethyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-bromo-N-(2-butoxyethyl)-2-methylbenzenesulfonamide
PubChem CID114379255
Molecular FormulaC13H21BrN2O3S
Molecular Weight365.29 g/mol
Exact Mass364.05
IUPAC Name3-amino-5-bromo-N-(2-butoxyethyl)-2-methylbenzenesulfonamide
SMILESCCCCOCCNS(=O)(=O)c1cc(Br)cc(N)c1C
InChIInChI=1S/C13H21BrN2O3S/c1-3-4-6-19-7-5-16-20(17,18)13-9-11(14)8-12(15)10(13)2/h8-9,16H,3-7,15H2,1-2H3
InChIKeyZLLNUPVNJLVMAO-UHFFFAOYSA-N
XLogP2.43
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.29
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-bromo-2-methyl-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide
CID 114380334
5-(aminomethyl)-3-bromo-N-(2-butoxyethyl)-2-methylbenzenesulfonamide
CID 106017604
3-amino-5-bromo-N-[3-(methanesulfonamido)propyl]-2-methylbenzenesulfonamide
CID 106333213
3-(aminomethyl)-5-bromo-N-(2-butoxyethyl)-2-fluorobenzenesulfonamide
CID 106017574
3-amino-N-(2-butoxyethyl)-5-fluoro-4-methylbenzenesulfonamide
CID 116791681
3-amino-5-bromo-N-(4-hydroxypentyl)-2-methylbenzenesulfonamide
CID 106119259
4-bromo-N-(2-butoxyethyl)-2-fluorobenzenesulfonamide
CID 116528205
2-amino-N-(2-butoxyethyl)-5-fluorobenzenesulfonamide
CID 61171428
3-(aminomethyl)-N-(2-butoxyethyl)-5-chloro-2-methylbenzenesulfonamide
CID 106017638
3-[(3-amino-5-bromo-2-methylphenyl)sulfonylamino]-N-ethylpropanamide
CID 114380127
3-amino-5-bromo-N-(2-bromoprop-2-enyl)-2-methylbenzenesulfonamide
CID 114380174
3-amino-5-bromo-N-hexan-2-yl-2-methylbenzenesulfonamide
CID 114379495

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-N-(2-butoxyethyl)-2-methylbenzenesulfonamide?
The IUPAC name of 3-amino-5-bromo-N-(2-butoxyethyl)-2-methylbenzenesulfonamide (CID 114379255) is 3-amino-5-bromo-N-(2-butoxyethyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-5-bromo-N-(2-butoxyethyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-5-bromo-N-(2-butoxyethyl)-2-methylbenzenesulfonamide is CCCCOCCNS(=O)(=O)c1cc(Br)cc(N)c1C.
What is the InChIKey of 3-amino-5-bromo-N-(2-butoxyethyl)-2-methylbenzenesulfonamide?
The InChIKey is ZLLNUPVNJLVMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O3S/c1-3-4-6-19-7-5-16-20(17,18)13-9-11(14)8-12(15)10(13)2/h8-9,16H,3-7,15H2,1-2H3.
What are the key properties of 3-amino-5-bromo-N-(2-butoxyethyl)-2-methylbenzenesulfonamide?
3-amino-5-bromo-N-(2-butoxyethyl)-2-methylbenzenesulfonamide has a molecular weight of 365.29 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-N-(2-butoxyethyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 114379255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).