4-but-3-enoxy-N-(2-methylquinolin-6-yl)-N-methylsulfonylbenzamide

C22H22N2O4S — CID 3305303

IUPAC4-but-3-enoxy-N-(2-methylquinolin-6-yl)-N-methylsulfonylbenzamide
SMILESC=CCCOc1ccc(C(=O)N(c2ccc3nc(C)ccc3c2)S(C)(=O)=O)cc1
InChIInChI=1S/C22H22N2O4S/c1-4-5-14-28-20-11-8-17(9-12-20)22(25)24(29(3,26)27)19-10-13-21-18(15-19)7-6-16(2)23-21/h4,6-13,15H,1,5,14H2,2-3H3
InChIKeyXAZJHPRXYJMTMR-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.10
Rot. Bonds7

About 4-but-3-enoxy-N-(2-methylquinolin-6-yl)-N-methylsulfonylbenzamide

4-but-3-enoxy-N-(2-methylquinolin-6-yl)-N-methylsulfonylbenzamide (PubChem CID 3305303) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is 4-but-3-enoxy-N-(2-methylquinolin-6-yl)-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-but-3-enoxy-N-(2-methylquinolin-6-yl)-N-methylsulfonylbenzamide
PubChem CID3305303
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name4-but-3-enoxy-N-(2-methylquinolin-6-yl)-N-methylsulfonylbenzamide
SMILESC=CCCOc1ccc(C(=O)N(c2ccc3nc(C)ccc3c2)S(C)(=O)=O)cc1
InChIInChI=1S/C22H22N2O4S/c1-4-5-14-28-20-11-8-17(9-12-20)22(25)24(29(3,26)27)19-10-13-21-18(15-19)7-6-16(2)23-21/h4,6-13,15H,1,5,14H2,2-3H3
InChIKeyXAZJHPRXYJMTMR-UHFFFAOYSA-N
XLogP4.10
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylquinolin-6-yl)-N-methylsulfonyl-3-phenoxybenzamide
CID 3706560
4-ethoxy-N-(3-hydroxyphenyl)-N-methylsulfonylbenzamide
CID 47602187
4-(2-methoxyethoxy)-N,N-bis(prop-2-enyl)benzamide
CID 17353510
6-[2-(1,3-dioxan-2-yl)ethoxy]-2-methylquinoline
CID 141440483
N-(4-but-3-enoxyphenyl)acetamide
CID 11195080
2,2-dimethoxy-1-(2-methylquinolin-6-yl)ethanone
CID 81220955
ethyl 4-[(4-but-3-enoxyphenyl)diazenyl]benzoate
CID 165352761
[3,6,7,10,11-pentakis[(6-but-3-enoxynaphthalene-2-carbonyl)oxy]triphenylen-2-yl] 6-but-3-enoxynaphthalene-2-carboxylate
CID 101087651
3-(methanesulfonamido)-N-[2-(4-methoxyphenoxy)ethyl]-N,4-dimethylbenzamide
CID 55571429
N-(3-hex-4-enoxyphenyl)-2-methylquinoline-6-carboxamide
CID 68733416
N-methyl-N-(3-oct-7-enoxyphenyl)quinoline-6-carboxamide
CID 68733496
4-(3-methylbutoxy)-N,N-bis(prop-2-enyl)benzamide
CID 78784427

Frequently Asked Questions

What is the IUPAC name of 4-but-3-enoxy-N-(2-methylquinolin-6-yl)-N-methylsulfonylbenzamide?
The IUPAC name of 4-but-3-enoxy-N-(2-methylquinolin-6-yl)-N-methylsulfonylbenzamide (CID 3305303) is 4-but-3-enoxy-N-(2-methylquinolin-6-yl)-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-but-3-enoxy-N-(2-methylquinolin-6-yl)-N-methylsulfonylbenzamide?
The canonical SMILES for 4-but-3-enoxy-N-(2-methylquinolin-6-yl)-N-methylsulfonylbenzamide is C=CCCOc1ccc(C(=O)N(c2ccc3nc(C)ccc3c2)S(C)(=O)=O)cc1.
What is the InChIKey of 4-but-3-enoxy-N-(2-methylquinolin-6-yl)-N-methylsulfonylbenzamide?
The InChIKey is XAZJHPRXYJMTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-4-5-14-28-20-11-8-17(9-12-20)22(25)24(29(3,26)27)19-10-13-21-18(15-19)7-6-16(2)23-21/h4,6-13,15H,1,5,14H2,2-3H3.
What are the key properties of 4-but-3-enoxy-N-(2-methylquinolin-6-yl)-N-methylsulfonylbenzamide?
4-but-3-enoxy-N-(2-methylquinolin-6-yl)-N-methylsulfonylbenzamide has a molecular weight of 410.50 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-enoxy-N-(2-methylquinolin-6-yl)-N-methylsulfonylbenzamide is sourced from PubChem (CID 3305303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).