[4-(4-ethoxyphenyl)sulfonyl-6-methylquinolin-3-yl]-(4-ethylphenyl)methanone

C27H25NO4S — CID 2151455

IUPAC[4-(4-ethoxyphenyl)sulfonyl-6-methylquinolin-3-yl]-(4-ethylphenyl)methanone
SMILESCCOc1ccc(S(=O)(=O)c2c(C(=O)c3ccc(CC)cc3)cnc3ccc(C)cc23)cc1
InChIInChI=1S/C27H25NO4S/c1-4-19-7-9-20(10-8-19)26(29)24-17-28-25-15-6-18(3)16-23(25)27(24)33(30,31)22-13-11-21(12-14-22)32-5-2/h6-17H,4-5H2,1-3H3
InChIKeyYUPJXYDSPOHHLN-UHFFFAOYSA-N
MW459.57 g/mol
LogP5.57
Rot. Bonds7

About [4-(4-ethoxyphenyl)sulfonyl-6-methylquinolin-3-yl]-(4-ethylphenyl)methanone

[4-(4-ethoxyphenyl)sulfonyl-6-methylquinolin-3-yl]-(4-ethylphenyl)methanone (PubChem CID 2151455) has the molecular formula C27H25NO4S and a molecular weight of 459.57 g/mol. Its IUPAC name is [4-(4-ethoxyphenyl)sulfonyl-6-methylquinolin-3-yl]-(4-ethylphenyl)methanone.

Molecular Properties

Compound Name[4-(4-ethoxyphenyl)sulfonyl-6-methylquinolin-3-yl]-(4-ethylphenyl)methanone
PubChem CID2151455
Molecular FormulaC27H25NO4S
Molecular Weight459.57 g/mol
Exact Mass459.15
IUPAC Name[4-(4-ethoxyphenyl)sulfonyl-6-methylquinolin-3-yl]-(4-ethylphenyl)methanone
SMILESCCOc1ccc(S(=O)(=O)c2c(C(=O)c3ccc(CC)cc3)cnc3ccc(C)cc23)cc1
InChIInChI=1S/C27H25NO4S/c1-4-19-7-9-20(10-8-19)26(29)24-17-28-25-15-6-18(3)16-23(25)27(24)33(30,31)22-13-11-21(12-14-22)32-5-2/h6-17H,4-5H2,1-3H3
InChIKeyYUPJXYDSPOHHLN-UHFFFAOYSA-N
XLogP5.57
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(4-ethoxyphenyl)sulfonyl-6-methylquinolin-3-yl]-(4-ethylphenyl)methanone?
The IUPAC name of [4-(4-ethoxyphenyl)sulfonyl-6-methylquinolin-3-yl]-(4-ethylphenyl)methanone (CID 2151455) is [4-(4-ethoxyphenyl)sulfonyl-6-methylquinolin-3-yl]-(4-ethylphenyl)methanone.
What is the SMILES notation for [4-(4-ethoxyphenyl)sulfonyl-6-methylquinolin-3-yl]-(4-ethylphenyl)methanone?
The canonical SMILES for [4-(4-ethoxyphenyl)sulfonyl-6-methylquinolin-3-yl]-(4-ethylphenyl)methanone is CCOc1ccc(S(=O)(=O)c2c(C(=O)c3ccc(CC)cc3)cnc3ccc(C)cc23)cc1.
What is the InChIKey of [4-(4-ethoxyphenyl)sulfonyl-6-methylquinolin-3-yl]-(4-ethylphenyl)methanone?
The InChIKey is YUPJXYDSPOHHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO4S/c1-4-19-7-9-20(10-8-19)26(29)24-17-28-25-15-6-18(3)16-23(25)27(24)33(30,31)22-13-11-21(12-14-22)32-5-2/h6-17H,4-5H2,1-3H3.
What are the key properties of [4-(4-ethoxyphenyl)sulfonyl-6-methylquinolin-3-yl]-(4-ethylphenyl)methanone?
[4-(4-ethoxyphenyl)sulfonyl-6-methylquinolin-3-yl]-(4-ethylphenyl)methanone has a molecular weight of 459.57 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-ethoxyphenyl)sulfonyl-6-methylquinolin-3-yl]-(4-ethylphenyl)methanone is sourced from PubChem (CID 2151455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).