2-bromo-N-[3-(2-methoxyethoxy)propyl]benzenesulfonamide

C12H18BrNO4S — CID 47121896

IUPAC2-bromo-N-[3-(2-methoxyethoxy)propyl]benzenesulfonamide
SMILESCOCCOCCCNS(=O)(=O)c1ccccc1Br
InChIInChI=1S/C12H18BrNO4S/c1-17-9-10-18-8-4-7-14-19(15,16)12-6-3-2-5-11(12)13/h2-3,5-6,14H,4,7-10H2,1H3
InChIKeyQPBMXASWQCZUJK-UHFFFAOYSA-N
MW352.25 g/mol
LogP1.78
Rot. Bonds9

About 2-bromo-N-[3-(2-methoxyethoxy)propyl]benzenesulfonamide

2-bromo-N-[3-(2-methoxyethoxy)propyl]benzenesulfonamide (PubChem CID 47121896) has the molecular formula C12H18BrNO4S and a molecular weight of 352.25 g/mol. Its IUPAC name is 2-bromo-N-[3-(2-methoxyethoxy)propyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[3-(2-methoxyethoxy)propyl]benzenesulfonamide
PubChem CID47121896
Molecular FormulaC12H18BrNO4S
Molecular Weight352.25 g/mol
Exact Mass351.01
IUPAC Name2-bromo-N-[3-(2-methoxyethoxy)propyl]benzenesulfonamide
SMILESCOCCOCCCNS(=O)(=O)c1ccccc1Br
InChIInChI=1S/C12H18BrNO4S/c1-17-9-10-18-8-4-7-14-19(15,16)12-6-3-2-5-11(12)13/h2-3,5-6,14H,4,7-10H2,1H3
InChIKeyQPBMXASWQCZUJK-UHFFFAOYSA-N
XLogP1.78
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 51.78
H-Bond Donors ≤ 51
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-N-[4-(2-methoxyethoxy)butyl]benzenesulfonamide
CID 115600011
2-bromo-N-[3-(2-chloroethoxy)propyl]benzenesulfonamide
CID 114171204
2-bromo-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120717320
2-chloro-N-[3-(2-methoxyethoxy)propyl]pyridine-3-sulfonamide
CID 61250348
2-hydroxy-N-[2-(2-methoxyethoxy)ethyl]benzenesulfonamide
CID 81241088
2-bromo-N-(3-bromo-4-methoxybutyl)benzenesulfonamide
CID 106245635
5-bromo-N-[3-(2-methoxyethoxy)propyl]thiophene-2-sulfonamide
CID 51249234
N-[3-(2-methoxyethoxy)propyl]-4-methylsulfonylbenzenesulfonamide
CID 55559817
2-bromo-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide
CID 115698735
4-bromo-3-(3-methoxypropylsulfamoyl)benzoic acid
CID 43235288
N-(3-ethoxypropyl)-2-methoxybenzenesulfonamide
CID 47104251
N-(3-butoxypropyl)-2-methylsulfonylbenzenesulfonamide
CID 55559217

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-(2-methoxyethoxy)propyl]benzenesulfonamide?
The IUPAC name of 2-bromo-N-[3-(2-methoxyethoxy)propyl]benzenesulfonamide (CID 47121896) is 2-bromo-N-[3-(2-methoxyethoxy)propyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[3-(2-methoxyethoxy)propyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-N-[3-(2-methoxyethoxy)propyl]benzenesulfonamide is COCCOCCCNS(=O)(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[3-(2-methoxyethoxy)propyl]benzenesulfonamide?
The InChIKey is QPBMXASWQCZUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO4S/c1-17-9-10-18-8-4-7-14-19(15,16)12-6-3-2-5-11(12)13/h2-3,5-6,14H,4,7-10H2,1H3.
What are the key properties of 2-bromo-N-[3-(2-methoxyethoxy)propyl]benzenesulfonamide?
2-bromo-N-[3-(2-methoxyethoxy)propyl]benzenesulfonamide has a molecular weight of 352.25 g/mol, XLogP of 1.78, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-(2-methoxyethoxy)propyl]benzenesulfonamide is sourced from PubChem (CID 47121896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).