N-[4-(3-bromophenoxy)but-2-ynyl]-4-ethoxybenzenesulfonamide

C18H18BrNO4S — CID 90576707

IUPACN-[4-(3-bromophenoxy)but-2-ynyl]-4-ethoxybenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCC#CCOc2cccc(Br)c2)cc1
InChIInChI=1S/C18H18BrNO4S/c1-2-23-16-8-10-18(11-9-16)25(21,22)20-12-3-4-13-24-17-7-5-6-15(19)14-17/h5-11,14,20H,2,12-13H2,1H3
InChIKeyPOMJZYOQHWEESI-UHFFFAOYSA-N
MW424.32 g/mol
LogP3.21
Rot. Bonds7

About N-[4-(3-bromophenoxy)but-2-ynyl]-4-ethoxybenzenesulfonamide

N-[4-(3-bromophenoxy)but-2-ynyl]-4-ethoxybenzenesulfonamide (PubChem CID 90576707) has the molecular formula C18H18BrNO4S and a molecular weight of 424.32 g/mol. Its IUPAC name is N-[4-(3-bromophenoxy)but-2-ynyl]-4-ethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(3-bromophenoxy)but-2-ynyl]-4-ethoxybenzenesulfonamide
PubChem CID90576707
Molecular FormulaC18H18BrNO4S
Molecular Weight424.32 g/mol
Exact Mass423.01
IUPAC NameN-[4-(3-bromophenoxy)but-2-ynyl]-4-ethoxybenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCC#CCOc2cccc(Br)c2)cc1
InChIInChI=1S/C18H18BrNO4S/c1-2-23-16-8-10-18(11-9-16)25(21,22)20-12-3-4-13-24-17-7-5-6-15(19)14-17/h5-11,14,20H,2,12-13H2,1H3
InChIKeyPOMJZYOQHWEESI-UHFFFAOYSA-N
XLogP3.21
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.32
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-bromophenoxy)but-2-ynyl]-4-fluorobenzenesulfonamide
CID 90576682
N-[4-(3-bromophenoxy)but-2-ynyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 90576755
N-[4-(3-bromophenoxy)but-2-ynyl]-2-(4-ethoxyphenoxy)acetamide
CID 90576513
N-[4-(3-bromophenoxy)but-2-ynyl]-1H-imidazole-5-sulfonamide
CID 90576749
N-[2-(3-bromophenoxy)ethyl]-4-methoxybenzenesulfonamide
CID 113099676
1-bromo-3-ethoxybenzene;ethane
CID 143900364
N-[4-[4-[3-(trifluoromethyl)phenoxy]but-2-ynylsulfamoyl]phenyl]acetamide
CID 71803054
1-bromo-3-[2-[2-(4-ethoxyphenoxy)ethoxy]ethoxy]benzene
CID 2899232
4-methoxy-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzenesulfonamide
CID 90575717
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-4-methylbenzenesulfonamide
CID 90576297
2-[(4-ethoxyphenyl)sulfonylamino]acetate
CID 4244055
N-[4-(3-bromophenoxy)but-2-ynyl]-4-piperidin-1-ylsulfonylbenzamide
CID 90576537

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromophenoxy)but-2-ynyl]-4-ethoxybenzenesulfonamide?
The IUPAC name of N-[4-(3-bromophenoxy)but-2-ynyl]-4-ethoxybenzenesulfonamide (CID 90576707) is N-[4-(3-bromophenoxy)but-2-ynyl]-4-ethoxybenzenesulfonamide.
What is the SMILES notation for N-[4-(3-bromophenoxy)but-2-ynyl]-4-ethoxybenzenesulfonamide?
The canonical SMILES for N-[4-(3-bromophenoxy)but-2-ynyl]-4-ethoxybenzenesulfonamide is CCOc1ccc(S(=O)(=O)NCC#CCOc2cccc(Br)c2)cc1.
What is the InChIKey of N-[4-(3-bromophenoxy)but-2-ynyl]-4-ethoxybenzenesulfonamide?
The InChIKey is POMJZYOQHWEESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO4S/c1-2-23-16-8-10-18(11-9-16)25(21,22)20-12-3-4-13-24-17-7-5-6-15(19)14-17/h5-11,14,20H,2,12-13H2,1H3.
What are the key properties of N-[4-(3-bromophenoxy)but-2-ynyl]-4-ethoxybenzenesulfonamide?
N-[4-(3-bromophenoxy)but-2-ynyl]-4-ethoxybenzenesulfonamide has a molecular weight of 424.32 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromophenoxy)but-2-ynyl]-4-ethoxybenzenesulfonamide is sourced from PubChem (CID 90576707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).