2-bromo-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide

C12H16BrNO3S — CID 115698735

IUPAC2-bromo-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide
SMILESC=C(C)COCCNS(=O)(=O)c1ccccc1Br
InChIInChI=1S/C12H16BrNO3S/c1-10(2)9-17-8-7-14-18(15,16)12-6-4-3-5-11(12)13/h3-6,14H,1,7-9H2,2H3
InChIKeyFFRADLCVVMQPBK-UHFFFAOYSA-N
MW334.24 g/mol
LogP2.32
Rot. Bonds7

About 2-bromo-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide

2-bromo-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide (PubChem CID 115698735) has the molecular formula C12H16BrNO3S and a molecular weight of 334.24 g/mol. Its IUPAC name is 2-bromo-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide
PubChem CID115698735
Molecular FormulaC12H16BrNO3S
Molecular Weight334.24 g/mol
Exact Mass333.00
IUPAC Name2-bromo-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide
SMILESC=C(C)COCCNS(=O)(=O)c1ccccc1Br
InChIInChI=1S/C12H16BrNO3S/c1-10(2)9-17-8-7-14-18(15,16)12-6-4-3-5-11(12)13/h3-6,14H,1,7-9H2,2H3
InChIKeyFFRADLCVVMQPBK-UHFFFAOYSA-N
XLogP2.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide
CID 113258225
methyl 2-[2-(2-methylprop-2-enoxy)ethylsulfamoyl]benzoate
CID 115755650
5-amino-4-bromo-2-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide
CID 114464970
3-bromo-4-methoxy-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide
CID 115698727
2-bromo-N-[3-(2-methoxyethoxy)propyl]benzenesulfonamide
CID 47121896
5-amino-2-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide
CID 114464982
2-bromo-N-[2-(diethylamino)ethyl]benzenesulfonamide
CID 8716607
4-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide
CID 115698761
5-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]-1H-pyrazole-4-sulfonamide
CID 113258245
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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide?
The IUPAC name of 2-bromo-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide (CID 115698735) is 2-bromo-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide is C=C(C)COCCNS(=O)(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide?
The InChIKey is FFRADLCVVMQPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3S/c1-10(2)9-17-8-7-14-18(15,16)12-6-4-3-5-11(12)13/h3-6,14H,1,7-9H2,2H3.
What are the key properties of 2-bromo-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide?
2-bromo-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide has a molecular weight of 334.24 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide is sourced from PubChem (CID 115698735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).