N-[4-(4-methoxyphenyl)but-3-ynyl]-4-methyl-N-(2-methyl-3-oxopropyl)benzenesulfonamide

C22H25NO4S — CID 177461493

IUPACN-[4-(4-methoxyphenyl)but-3-ynyl]-4-methyl-N-(2-methyl-3-oxopropyl)benzenesulfonamide
SMILESCOc1ccc(C#CCCN(CC(C)C=O)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H25NO4S/c1-18-7-13-22(14-8-18)28(25,26)23(16-19(2)17-24)15-5-4-6-20-9-11-21(27-3)12-10-20/h7-14,17,19H,5,15-16H2,1-3H3
InChIKeyZETODMDGJUERCL-UHFFFAOYSA-N
MW399.51 g/mol
LogP3.27
Rot. Bonds8

About N-[4-(4-methoxyphenyl)but-3-ynyl]-4-methyl-N-(2-methyl-3-oxopropyl)benzenesulfonamide

N-[4-(4-methoxyphenyl)but-3-ynyl]-4-methyl-N-(2-methyl-3-oxopropyl)benzenesulfonamide (PubChem CID 177461493) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is N-[4-(4-methoxyphenyl)but-3-ynyl]-4-methyl-N-(2-methyl-3-oxopropyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4-methoxyphenyl)but-3-ynyl]-4-methyl-N-(2-methyl-3-oxopropyl)benzenesulfonamide
PubChem CID177461493
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC NameN-[4-(4-methoxyphenyl)but-3-ynyl]-4-methyl-N-(2-methyl-3-oxopropyl)benzenesulfonamide
SMILESCOc1ccc(C#CCCN(CC(C)C=O)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H25NO4S/c1-18-7-13-22(14-8-18)28(25,26)23(16-19(2)17-24)15-5-4-6-20-9-11-21(27-3)12-10-20/h7-14,17,19H,5,15-16H2,1-3H3
InChIKeyZETODMDGJUERCL-UHFFFAOYSA-N
XLogP3.27
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-(4-methoxyphenyl)but-3-ynyl]-4-methyl-N-(2-methyl-3-oxopropyl)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

5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonylpent-4-ynoic acid
CID 23047837
N-[(2S)-2,3-dihydroxypropyl]-4-methyl-N-[3-(4-methylphenyl)prop-2-ynyl]benzenesulfonamide
CID 24950668
N,N-bis[2-[bis[(4-methoxyphenyl)sulfonyl]amino]ethyl]-4-methoxybenzenesulfonamide
CID 101372665
N-[(4-methoxyphenyl)methyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide
CID 24806524
4-(diethylsulfamoyl)-N-[3-(4-methoxyphenyl)prop-2-ynyl]benzamide
CID 90549009
1,3-bis[2-(4-methoxyphenyl)ethynyl]-5-[2-(4-methylphenyl)ethynyl]benzene
CID 159712013
4-(4-methylphenyl)but-3-ynyl 4-methylbenzenesulfonate
CID 13204855
N-(4-methoxyphenyl)-N-[4-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethynyl]phenyl]-4-methylaniline
CID 18996688
N-[2-(4-methoxyphenyl)ethyl]-N,4-dimethylbenzenesulfonamide
CID 110288005
methyl (2R)-2-[methyl-[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]propanoate
CID 67588444
N-(cyanomethyl)-N-[[2-[[cyanomethyl-(4-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl]-4-methylbenzenesulfonamide
CID 154653299
(E)-N-[3-(4-methoxyphenyl)prop-2-ynyl]-2-(4-methylphenyl)ethenesulfonamide
CID 90553146

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methoxyphenyl)but-3-ynyl]-4-methyl-N-(2-methyl-3-oxopropyl)benzenesulfonamide?
The IUPAC name of N-[4-(4-methoxyphenyl)but-3-ynyl]-4-methyl-N-(2-methyl-3-oxopropyl)benzenesulfonamide (CID 177461493) is N-[4-(4-methoxyphenyl)but-3-ynyl]-4-methyl-N-(2-methyl-3-oxopropyl)benzenesulfonamide.
What is the SMILES notation for N-[4-(4-methoxyphenyl)but-3-ynyl]-4-methyl-N-(2-methyl-3-oxopropyl)benzenesulfonamide?
The canonical SMILES for N-[4-(4-methoxyphenyl)but-3-ynyl]-4-methyl-N-(2-methyl-3-oxopropyl)benzenesulfonamide is COc1ccc(C#CCCN(CC(C)C=O)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[4-(4-methoxyphenyl)but-3-ynyl]-4-methyl-N-(2-methyl-3-oxopropyl)benzenesulfonamide?
The InChIKey is ZETODMDGJUERCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-18-7-13-22(14-8-18)28(25,26)23(16-19(2)17-24)15-5-4-6-20-9-11-21(27-3)12-10-20/h7-14,17,19H,5,15-16H2,1-3H3.
What are the key properties of N-[4-(4-methoxyphenyl)but-3-ynyl]-4-methyl-N-(2-methyl-3-oxopropyl)benzenesulfonamide?
N-[4-(4-methoxyphenyl)but-3-ynyl]-4-methyl-N-(2-methyl-3-oxopropyl)benzenesulfonamide has a molecular weight of 399.51 g/mol, XLogP of 3.27, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methoxyphenyl)but-3-ynyl]-4-methyl-N-(2-methyl-3-oxopropyl)benzenesulfonamide is sourced from PubChem (CID 177461493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).