4-amino-N-[2-(4-bromo-2,6-dimethylphenoxy)ethyl]benzenesulfonamide

C16H19BrN2O3S — CID 9157999

IUPAC4-amino-N-[2-(4-bromo-2,6-dimethylphenoxy)ethyl]benzenesulfonamide
SMILESCc1cc(Br)cc(C)c1OCCNS(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C16H19BrN2O3S/c1-11-9-13(17)10-12(2)16(11)22-8-7-19-23(20,21)15-5-3-14(18)4-6-15/h3-6,9-10,19H,7-8,18H2,1-2H3
InChIKeyPEPPBULMRCUJPH-UHFFFAOYSA-N
MW399.31 g/mol
LogP3.01
Rot. Bonds6

About 4-amino-N-[2-(4-bromo-2,6-dimethylphenoxy)ethyl]benzenesulfonamide

4-amino-N-[2-(4-bromo-2,6-dimethylphenoxy)ethyl]benzenesulfonamide (PubChem CID 9157999) has the molecular formula C16H19BrN2O3S and a molecular weight of 399.31 g/mol. Its IUPAC name is 4-amino-N-[2-(4-bromo-2,6-dimethylphenoxy)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-[2-(4-bromo-2,6-dimethylphenoxy)ethyl]benzenesulfonamide
PubChem CID9157999
Molecular FormulaC16H19BrN2O3S
Molecular Weight399.31 g/mol
Exact Mass398.03
IUPAC Name4-amino-N-[2-(4-bromo-2,6-dimethylphenoxy)ethyl]benzenesulfonamide
SMILESCc1cc(Br)cc(C)c1OCCNS(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C16H19BrN2O3S/c1-11-9-13(17)10-12(2)16(11)22-8-7-19-23(20,21)15-5-3-14(18)4-6-15/h3-6,9-10,19H,7-8,18H2,1-2H3
InChIKeyPEPPBULMRCUJPH-UHFFFAOYSA-N
XLogP3.01
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.31
LogP ≤ 53.01
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

4-amino-N-[2-(3,4-dimethylphenoxy)ethyl]benzenesulfonamide
CID 9157907
4-amino-N-[2-(2,5-dimethylphenoxy)ethyl]benzenesulfonamide
CID 9157900
4-amino-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide
CID 9158032
3,4-dimethyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]benzenesulfonamide
CID 113101160
N-[2-(2,6-dimethylphenoxy)ethyl]-4-fluoro-3-methylbenzenesulfonamide
CID 113100790
4-amino-N-[2-[2-[(4-aminophenyl)sulfonylamino]ethylsulfonyl]ethyl]benzenesulfonamide
CID 141378845
4-amino-N-(2-bromoethyl)benzenesulfonamide
CID 125484136
4-amino-N-[2-(4-phenylphenoxy)ethyl]benzenesulfonamide
CID 9157994
N-(2-aminooxyethyl)-4-bromobenzenesulfonamide
CID 39404275
4-amino-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide
CID 43545911
3-(4-bromo-2,6-dimethylphenoxy)-N-methylpropan-1-amine
CID 27047233
2-[2-[2-[2-[2-[(4-aminophenyl)sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid
CID 155168943

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-(4-bromo-2,6-dimethylphenoxy)ethyl]benzenesulfonamide?
The IUPAC name of 4-amino-N-[2-(4-bromo-2,6-dimethylphenoxy)ethyl]benzenesulfonamide (CID 9157999) is 4-amino-N-[2-(4-bromo-2,6-dimethylphenoxy)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-amino-N-[2-(4-bromo-2,6-dimethylphenoxy)ethyl]benzenesulfonamide?
The canonical SMILES for 4-amino-N-[2-(4-bromo-2,6-dimethylphenoxy)ethyl]benzenesulfonamide is Cc1cc(Br)cc(C)c1OCCNS(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of 4-amino-N-[2-(4-bromo-2,6-dimethylphenoxy)ethyl]benzenesulfonamide?
The InChIKey is PEPPBULMRCUJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O3S/c1-11-9-13(17)10-12(2)16(11)22-8-7-19-23(20,21)15-5-3-14(18)4-6-15/h3-6,9-10,19H,7-8,18H2,1-2H3.
What are the key properties of 4-amino-N-[2-(4-bromo-2,6-dimethylphenoxy)ethyl]benzenesulfonamide?
4-amino-N-[2-(4-bromo-2,6-dimethylphenoxy)ethyl]benzenesulfonamide has a molecular weight of 399.31 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-(4-bromo-2,6-dimethylphenoxy)ethyl]benzenesulfonamide is sourced from PubChem (CID 9157999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).