4-bromo-N-[2-(4-methoxyphenyl)ethynyl]-N-[2-(5-methylfuran-2-yl)ethyl]benzenesulfonamide

C22H20BrNO4S — CID 102298159

IUPAC4-bromo-N-[2-(4-methoxyphenyl)ethynyl]-N-[2-(5-methylfuran-2-yl)ethyl]benzenesulfonamide
SMILESCOc1ccc(C#CN(CCc2ccc(C)o2)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H20BrNO4S/c1-17-3-8-21(28-17)14-16-24(15-13-18-4-9-20(27-2)10-5-18)29(25,26)22-11-6-19(23)7-12-22/h3-12H,14,16H2,1-2H3
InChIKeyIECLNJLEUBYELQ-UHFFFAOYSA-N
MW474.38 g/mol
LogP4.60
Rot. Bonds6

About 4-bromo-N-[2-(4-methoxyphenyl)ethynyl]-N-[2-(5-methylfuran-2-yl)ethyl]benzenesulfonamide

4-bromo-N-[2-(4-methoxyphenyl)ethynyl]-N-[2-(5-methylfuran-2-yl)ethyl]benzenesulfonamide (PubChem CID 102298159) has the molecular formula C22H20BrNO4S and a molecular weight of 474.38 g/mol. Its IUPAC name is 4-bromo-N-[2-(4-methoxyphenyl)ethynyl]-N-[2-(5-methylfuran-2-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[2-(4-methoxyphenyl)ethynyl]-N-[2-(5-methylfuran-2-yl)ethyl]benzenesulfonamide
PubChem CID102298159
Molecular FormulaC22H20BrNO4S
Molecular Weight474.38 g/mol
Exact Mass473.03
IUPAC Name4-bromo-N-[2-(4-methoxyphenyl)ethynyl]-N-[2-(5-methylfuran-2-yl)ethyl]benzenesulfonamide
SMILESCOc1ccc(C#CN(CCc2ccc(C)o2)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H20BrNO4S/c1-17-3-8-21(28-17)14-16-24(15-13-18-4-9-20(27-2)10-5-18)29(25,26)22-11-6-19(23)7-12-22/h3-12H,14,16H2,1-2H3
InChIKeyIECLNJLEUBYELQ-UHFFFAOYSA-N
XLogP4.60
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.38
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-bromo-N-[2-(4-methoxyphenyl)ethynyl]-N-[2-(5-methylfuran-2-yl)ethyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methoxy-N-(2-methoxyethyl)-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide
CID 3552331
4-bromo-N-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]-N-(2-phenylethynyl)benzenesulfonamide
CID 155982134
N-[2-(4-bromophenyl)ethynyl]-N,4-dimethylbenzenesulfonamide
CID 154730457
4-bromo-N-[2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N-methylbenzenesulfonamide
CID 53004688
N-(2-diethoxyphosphorylethynyl)-N-[2-(4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 134849971
4-bromo-N-[(4-methoxyphenyl)methyl]-N-propan-2-ylbenzenesulfonamide
CID 99973102
N,N-bis[2-[bis[(4-methoxyphenyl)sulfonyl]amino]ethyl]-4-methoxybenzenesulfonamide
CID 101372665
N-ethynyl-4-methyl-N-[4-(5-methylfuran-2-yl)butan-2-yl]benzenesulfonamide
CID 102476363
4-methoxy-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]benzenesulfonamide
CID 129485750
1-[2-(4-chlorophenyl)sulfonylethynyl]-4-methoxybenzene
CID 168868127
N-[2-(4-methoxyphenyl)ethynyl]-N-(4-methylphenyl)methanesulfonamide
CID 156781325
N-[2-(4-methoxyphenyl)ethyl]-N,4-dimethylbenzenesulfonamide
CID 110288005

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(4-methoxyphenyl)ethynyl]-N-[2-(5-methylfuran-2-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[2-(4-methoxyphenyl)ethynyl]-N-[2-(5-methylfuran-2-yl)ethyl]benzenesulfonamide (CID 102298159) is 4-bromo-N-[2-(4-methoxyphenyl)ethynyl]-N-[2-(5-methylfuran-2-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[2-(4-methoxyphenyl)ethynyl]-N-[2-(5-methylfuran-2-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[2-(4-methoxyphenyl)ethynyl]-N-[2-(5-methylfuran-2-yl)ethyl]benzenesulfonamide is COc1ccc(C#CN(CCc2ccc(C)o2)S(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-bromo-N-[2-(4-methoxyphenyl)ethynyl]-N-[2-(5-methylfuran-2-yl)ethyl]benzenesulfonamide?
The InChIKey is IECLNJLEUBYELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrNO4S/c1-17-3-8-21(28-17)14-16-24(15-13-18-4-9-20(27-2)10-5-18)29(25,26)22-11-6-19(23)7-12-22/h3-12H,14,16H2,1-2H3.
What are the key properties of 4-bromo-N-[2-(4-methoxyphenyl)ethynyl]-N-[2-(5-methylfuran-2-yl)ethyl]benzenesulfonamide?
4-bromo-N-[2-(4-methoxyphenyl)ethynyl]-N-[2-(5-methylfuran-2-yl)ethyl]benzenesulfonamide has a molecular weight of 474.38 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(4-methoxyphenyl)ethynyl]-N-[2-(5-methylfuran-2-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 102298159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).