N-butyl-N-[3-[3-(dimethylamino)prop-2-enoyl]phenyl]-4-methoxybenzenesulfonamide

C22H28N2O4S — CID 69152574

IUPACN-butyl-N-[3-[3-(dimethylamino)prop-2-enoyl]phenyl]-4-methoxybenzenesulfonamide
SMILESCCCCN(c1cccc(C(=O)C=CN(C)C)c1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C22H28N2O4S/c1-5-6-15-24(29(26,27)21-12-10-20(28-4)11-13-21)19-9-7-8-18(17-19)22(25)14-16-23(2)3/h7-14,16-17H,5-6,15H2,1-4H3
InChIKeyQGXVKEDRXFLWLA-UHFFFAOYSA-N
MW416.54 g/mol
LogP3.95
Rot. Bonds10

About N-butyl-N-[3-[3-(dimethylamino)prop-2-enoyl]phenyl]-4-methoxybenzenesulfonamide

N-butyl-N-[3-[3-(dimethylamino)prop-2-enoyl]phenyl]-4-methoxybenzenesulfonamide (PubChem CID 69152574) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is N-butyl-N-[3-[3-(dimethylamino)prop-2-enoyl]phenyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-butyl-N-[3-[3-(dimethylamino)prop-2-enoyl]phenyl]-4-methoxybenzenesulfonamide
PubChem CID69152574
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC NameN-butyl-N-[3-[3-(dimethylamino)prop-2-enoyl]phenyl]-4-methoxybenzenesulfonamide
SMILESCCCCN(c1cccc(C(=O)C=CN(C)C)c1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C22H28N2O4S/c1-5-6-15-24(29(26,27)21-12-10-20(28-4)11-13-21)19-9-7-8-18(17-19)22(25)14-16-23(2)3/h7-14,16-17H,5-6,15H2,1-4H3
InChIKeyQGXVKEDRXFLWLA-UHFFFAOYSA-N
XLogP3.95
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[3-(dimethylamino)prop-2-enoyl]phenyl]-N-ethylethanesulfonamide
CID 67195903
N-butyl-N-(4-methoxyphenyl)benzenesulfonamide
CID 35766210
4-chloro-N-[3-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]-N-methylbenzenesulfonamide
CID 67198187
4-cyano-N-[3-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]-N-methylbenzenesulfonamide
CID 67197141
N-hydroxy-3-[3-[(4-methoxyphenyl)sulfonyl-propylamino]phenyl]-3-pyridin-3-ylprop-2-enamide
CID 173226269
N-[3-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]-N-methylthiophene-2-sulfonamide
CID 67198905
4-(N-(4-chlorophenyl)sulfonyl-3-methoxyanilino)butanoic acid
CID 50891498
N-[4-(dibutylsulfamoyl)phenyl]-4-methoxybenzamide
CID 4190675
3-[butyl(phenyl)sulfamoyl]-N-[2-(methylamino)ethyl]benzamide
CID 119502227
methyl 2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetate
CID 27014139
N-butyl-2-[(4-methoxyphenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132745634
N-[2-(3-methoxy-N-methylsulfonylanilino)ethyl]pentanamide
CID 113070417

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[3-[3-(dimethylamino)prop-2-enoyl]phenyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-butyl-N-[3-[3-(dimethylamino)prop-2-enoyl]phenyl]-4-methoxybenzenesulfonamide (CID 69152574) is N-butyl-N-[3-[3-(dimethylamino)prop-2-enoyl]phenyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-butyl-N-[3-[3-(dimethylamino)prop-2-enoyl]phenyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-butyl-N-[3-[3-(dimethylamino)prop-2-enoyl]phenyl]-4-methoxybenzenesulfonamide is CCCCN(c1cccc(C(=O)C=CN(C)C)c1)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of N-butyl-N-[3-[3-(dimethylamino)prop-2-enoyl]phenyl]-4-methoxybenzenesulfonamide?
The InChIKey is QGXVKEDRXFLWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-5-6-15-24(29(26,27)21-12-10-20(28-4)11-13-21)19-9-7-8-18(17-19)22(25)14-16-23(2)3/h7-14,16-17H,5-6,15H2,1-4H3.
What are the key properties of N-butyl-N-[3-[3-(dimethylamino)prop-2-enoyl]phenyl]-4-methoxybenzenesulfonamide?
N-butyl-N-[3-[3-(dimethylamino)prop-2-enoyl]phenyl]-4-methoxybenzenesulfonamide has a molecular weight of 416.54 g/mol, XLogP of 3.95, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[3-[3-(dimethylamino)prop-2-enoyl]phenyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 69152574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).