1-[4-(cyclopropylmethyl)-2,3-dihydroquinoxalin-1-yl]-4-methylsulfonylbutan-1-one

C17H24N2O3S — CID 71868716

IUPAC1-[4-(cyclopropylmethyl)-2,3-dihydroquinoxalin-1-yl]-4-methylsulfonylbutan-1-one
SMILESCS(=O)(=O)CCCC(=O)N1CCN(CC2CC2)c2ccccc21
InChIInChI=1S/C17H24N2O3S/c1-23(21,22)12-4-7-17(20)19-11-10-18(13-14-8-9-14)15-5-2-3-6-16(15)19/h2-3,5-6,14H,4,7-13H2,1H3
InChIKeyBYTAUFOFXNGTGZ-UHFFFAOYSA-N
MW336.46 g/mol
LogP2.07
Rot. Bonds6

About 1-[4-(cyclopropylmethyl)-2,3-dihydroquinoxalin-1-yl]-4-methylsulfonylbutan-1-one

1-[4-(cyclopropylmethyl)-2,3-dihydroquinoxalin-1-yl]-4-methylsulfonylbutan-1-one (PubChem CID 71868716) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is 1-[4-(cyclopropylmethyl)-2,3-dihydroquinoxalin-1-yl]-4-methylsulfonylbutan-1-one.

Molecular Properties

Compound Name1-[4-(cyclopropylmethyl)-2,3-dihydroquinoxalin-1-yl]-4-methylsulfonylbutan-1-one
PubChem CID71868716
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name1-[4-(cyclopropylmethyl)-2,3-dihydroquinoxalin-1-yl]-4-methylsulfonylbutan-1-one
SMILESCS(=O)(=O)CCCC(=O)N1CCN(CC2CC2)c2ccccc21
InChIInChI=1S/C17H24N2O3S/c1-23(21,22)12-4-7-17(20)19-11-10-18(13-14-8-9-14)15-5-2-3-6-16(15)19/h2-3,5-6,14H,4,7-13H2,1H3
InChIKeyBYTAUFOFXNGTGZ-UHFFFAOYSA-N
XLogP2.07
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopropylmethyl)-2,3-dihydroquinoxalin-1-yl]-4-methylsulfonylbutan-1-one?
The IUPAC name of 1-[4-(cyclopropylmethyl)-2,3-dihydroquinoxalin-1-yl]-4-methylsulfonylbutan-1-one (CID 71868716) is 1-[4-(cyclopropylmethyl)-2,3-dihydroquinoxalin-1-yl]-4-methylsulfonylbutan-1-one.
What is the SMILES notation for 1-[4-(cyclopropylmethyl)-2,3-dihydroquinoxalin-1-yl]-4-methylsulfonylbutan-1-one?
The canonical SMILES for 1-[4-(cyclopropylmethyl)-2,3-dihydroquinoxalin-1-yl]-4-methylsulfonylbutan-1-one is CS(=O)(=O)CCCC(=O)N1CCN(CC2CC2)c2ccccc21.
What is the InChIKey of 1-[4-(cyclopropylmethyl)-2,3-dihydroquinoxalin-1-yl]-4-methylsulfonylbutan-1-one?
The InChIKey is BYTAUFOFXNGTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-23(21,22)12-4-7-17(20)19-11-10-18(13-14-8-9-14)15-5-2-3-6-16(15)19/h2-3,5-6,14H,4,7-13H2,1H3.
What are the key properties of 1-[4-(cyclopropylmethyl)-2,3-dihydroquinoxalin-1-yl]-4-methylsulfonylbutan-1-one?
1-[4-(cyclopropylmethyl)-2,3-dihydroquinoxalin-1-yl]-4-methylsulfonylbutan-1-one has a molecular weight of 336.46 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopropylmethyl)-2,3-dihydroquinoxalin-1-yl]-4-methylsulfonylbutan-1-one is sourced from PubChem (CID 71868716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).