1-butyl-6-[(3-methylphenyl)methylsulfonylmethyl]-3,4-dihydroquinolin-2-one

C22H27NO3S — CID 159745597

IUPAC1-butyl-6-[(3-methylphenyl)methylsulfonylmethyl]-3,4-dihydroquinolin-2-one
SMILESCCCCN1C(=O)CCc2cc(CS(=O)(=O)Cc3cccc(C)c3)ccc21
InChIInChI=1S/C22H27NO3S/c1-3-4-12-23-21-10-8-19(14-20(21)9-11-22(23)24)16-27(25,26)15-18-7-5-6-17(2)13-18/h5-8,10,13-14H,3-4,9,11-12,15-16H2,1-2H3
InChIKeyVXLJQFAUTZZADU-UHFFFAOYSA-N
MW385.53 g/mol
LogP4.19
Rot. Bonds7

About 1-butyl-6-[(3-methylphenyl)methylsulfonylmethyl]-3,4-dihydroquinolin-2-one

1-butyl-6-[(3-methylphenyl)methylsulfonylmethyl]-3,4-dihydroquinolin-2-one (PubChem CID 159745597) has the molecular formula C22H27NO3S and a molecular weight of 385.53 g/mol. Its IUPAC name is 1-butyl-6-[(3-methylphenyl)methylsulfonylmethyl]-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name1-butyl-6-[(3-methylphenyl)methylsulfonylmethyl]-3,4-dihydroquinolin-2-one
PubChem CID159745597
Molecular FormulaC22H27NO3S
Molecular Weight385.53 g/mol
Exact Mass385.17
IUPAC Name1-butyl-6-[(3-methylphenyl)methylsulfonylmethyl]-3,4-dihydroquinolin-2-one
SMILESCCCCN1C(=O)CCc2cc(CS(=O)(=O)Cc3cccc(C)c3)ccc21
InChIInChI=1S/C22H27NO3S/c1-3-4-12-23-21-10-8-19(14-20(21)9-11-22(23)24)16-27(25,26)15-18-7-5-6-17(2)13-18/h5-8,10,13-14H,3-4,9,11-12,15-16H2,1-2H3
InChIKeyVXLJQFAUTZZADU-UHFFFAOYSA-N
XLogP4.19
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-6-[(3-methylphenyl)methylsulfonylmethyl]-3,4-dihydroquinolin-2-one?
The IUPAC name of 1-butyl-6-[(3-methylphenyl)methylsulfonylmethyl]-3,4-dihydroquinolin-2-one (CID 159745597) is 1-butyl-6-[(3-methylphenyl)methylsulfonylmethyl]-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 1-butyl-6-[(3-methylphenyl)methylsulfonylmethyl]-3,4-dihydroquinolin-2-one?
The canonical SMILES for 1-butyl-6-[(3-methylphenyl)methylsulfonylmethyl]-3,4-dihydroquinolin-2-one is CCCCN1C(=O)CCc2cc(CS(=O)(=O)Cc3cccc(C)c3)ccc21.
What is the InChIKey of 1-butyl-6-[(3-methylphenyl)methylsulfonylmethyl]-3,4-dihydroquinolin-2-one?
The InChIKey is VXLJQFAUTZZADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3S/c1-3-4-12-23-21-10-8-19(14-20(21)9-11-22(23)24)16-27(25,26)15-18-7-5-6-17(2)13-18/h5-8,10,13-14H,3-4,9,11-12,15-16H2,1-2H3.
What are the key properties of 1-butyl-6-[(3-methylphenyl)methylsulfonylmethyl]-3,4-dihydroquinolin-2-one?
1-butyl-6-[(3-methylphenyl)methylsulfonylmethyl]-3,4-dihydroquinolin-2-one has a molecular weight of 385.53 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-6-[(3-methylphenyl)methylsulfonylmethyl]-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 159745597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).