N-[2-(4-bromophenoxy)ethyl]-2,5-dimethylbenzenesulfonamide

C16H18BrNO3S — CID 113099742

IUPACN-[2-(4-bromophenoxy)ethyl]-2,5-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NCCOc2ccc(Br)cc2)c1
InChIInChI=1S/C16H18BrNO3S/c1-12-3-4-13(2)16(11-12)22(19,20)18-9-10-21-15-7-5-14(17)6-8-15/h3-8,11,18H,9-10H2,1-2H3
InChIKeyUCBQASUGYSDBEJ-UHFFFAOYSA-N
MW384.30 g/mol
LogP3.42
Rot. Bonds6

About N-[2-(4-bromophenoxy)ethyl]-2,5-dimethylbenzenesulfonamide

N-[2-(4-bromophenoxy)ethyl]-2,5-dimethylbenzenesulfonamide (PubChem CID 113099742) has the molecular formula C16H18BrNO3S and a molecular weight of 384.30 g/mol. Its IUPAC name is N-[2-(4-bromophenoxy)ethyl]-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-bromophenoxy)ethyl]-2,5-dimethylbenzenesulfonamide
PubChem CID113099742
Molecular FormulaC16H18BrNO3S
Molecular Weight384.30 g/mol
Exact Mass383.02
IUPAC NameN-[2-(4-bromophenoxy)ethyl]-2,5-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NCCOc2ccc(Br)cc2)c1
InChIInChI=1S/C16H18BrNO3S/c1-12-3-4-13(2)16(11-12)22(19,20)18-9-10-21-15-7-5-14(17)6-8-15/h3-8,11,18H,9-10H2,1-2H3
InChIKeyUCBQASUGYSDBEJ-UHFFFAOYSA-N
XLogP3.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.30
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-fluorophenoxy)ethyl]-2,5-dimethylbenzenesulfonamide
CID 30867090
2,5-dimethyl-N-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]benzenesulfonamide
CID 113101603
2,5-dimethyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]benzenesulfonamide
CID 113101162
2-methoxy-5-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]benzenesulfonamide
CID 113100388
5-bromo-2-methyl-N-[2-(methylamino)ethyl]benzenesulfonamide
CID 62658357
N-[2-(3,5-dimethoxyphenoxy)ethyl]-2-methoxy-5-methylbenzenesulfonamide
CID 113102100
N-[2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]ethyl]-2,5-dimethylbenzenesulfonamide
CID 2252932
2-chloro-N-[2-(4-methylphenoxy)ethyl]benzenesulfonamide
CID 7509950
N-[3-(2-aminoethoxy)propyl]-2,5-dimethylbenzenesulfonamide
CID 106308141
N-[2-(2-chloro-4-fluorophenoxy)ethyl]-2,5-dimethylbenzenesulfonamide
CID 113102991
2,5-dimethyl-N-[3-(methylamino)propyl]benzenesulfonamide;hydrochloride
CID 119965080
N-butyl-2,5-dimethylbenzenesulfonamide
CID 2414109

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenoxy)ethyl]-2,5-dimethylbenzenesulfonamide?
The IUPAC name of N-[2-(4-bromophenoxy)ethyl]-2,5-dimethylbenzenesulfonamide (CID 113099742) is N-[2-(4-bromophenoxy)ethyl]-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-(4-bromophenoxy)ethyl]-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-[2-(4-bromophenoxy)ethyl]-2,5-dimethylbenzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)NCCOc2ccc(Br)cc2)c1.
What is the InChIKey of N-[2-(4-bromophenoxy)ethyl]-2,5-dimethylbenzenesulfonamide?
The InChIKey is UCBQASUGYSDBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO3S/c1-12-3-4-13(2)16(11-12)22(19,20)18-9-10-21-15-7-5-14(17)6-8-15/h3-8,11,18H,9-10H2,1-2H3.
What are the key properties of N-[2-(4-bromophenoxy)ethyl]-2,5-dimethylbenzenesulfonamide?
N-[2-(4-bromophenoxy)ethyl]-2,5-dimethylbenzenesulfonamide has a molecular weight of 384.30 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenoxy)ethyl]-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 113099742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).