2-ethyl-1-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]hexan-1-one

C22H31N3O3S — CID 55615001

IUPAC2-ethyl-1-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]hexan-1-one
SMILESCCCCC(CC)C(=O)N1CCN(S(=O)(=O)c2cccc3cc(C)cnc23)CC1
InChIInChI=1S/C22H31N3O3S/c1-4-6-8-18(5-2)22(26)24-11-13-25(14-12-24)29(27,28)20-10-7-9-19-15-17(3)16-23-21(19)20/h7,9-10,15-16,18H,4-6,8,11-14H2,1-3H3
InChIKeyIILUODGYVOCIAK-UHFFFAOYSA-N
MW417.58 g/mol
LogP3.59
Rot. Bonds7

About 2-ethyl-1-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]hexan-1-one

2-ethyl-1-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]hexan-1-one (PubChem CID 55615001) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is 2-ethyl-1-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]hexan-1-one.

Molecular Properties

Compound Name2-ethyl-1-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]hexan-1-one
PubChem CID55615001
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC Name2-ethyl-1-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]hexan-1-one
SMILESCCCCC(CC)C(=O)N1CCN(S(=O)(=O)c2cccc3cc(C)cnc23)CC1
InChIInChI=1S/C22H31N3O3S/c1-4-6-8-18(5-2)22(26)24-11-13-25(14-12-24)29(27,28)20-10-7-9-19-15-17(3)16-23-21(19)20/h7,9-10,15-16,18H,4-6,8,11-14H2,1-3H3
InChIKeyIILUODGYVOCIAK-UHFFFAOYSA-N
XLogP3.59
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-ethyl-1-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]hexan-1-one with MolForge

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Related Compounds

4-amino-1-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]pentan-1-one
CID 120560546
4-amino-1-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]butan-1-one;hydrochloride
CID 119293056
N,N-diethyl-2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]acetamide
CID 33346978
(2,3-dichlorophenyl)-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]methanone
CID 39276994
(5-bromothiophen-2-yl)-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]methanone
CID 39276916
1-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]-3-naphthalen-2-ylpropan-1-one
CID 55886043
2-(4-chlorophenoxy)-1-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]ethanone
CID 55615112
3-methyl-8-[4-(5-pyrazol-1-ylpentyl)piperazin-1-yl]sulfonylquinoline
CID 56550580
3-methyl-8-(4-prop-2-ynylpiperazin-1-yl)sulfonylquinoline
CID 86989080
3-methyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]sulfonylquinoline
CID 37088720
3-[3-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one
CID 55614987
5-methyl-2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]-1,3-thiazole
CID 133351886

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]hexan-1-one?
The IUPAC name of 2-ethyl-1-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]hexan-1-one (CID 55615001) is 2-ethyl-1-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]hexan-1-one.
What is the SMILES notation for 2-ethyl-1-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]hexan-1-one?
The canonical SMILES for 2-ethyl-1-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]hexan-1-one is CCCCC(CC)C(=O)N1CCN(S(=O)(=O)c2cccc3cc(C)cnc23)CC1.
What is the InChIKey of 2-ethyl-1-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]hexan-1-one?
The InChIKey is IILUODGYVOCIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-4-6-8-18(5-2)22(26)24-11-13-25(14-12-24)29(27,28)20-10-7-9-19-15-17(3)16-23-21(19)20/h7,9-10,15-16,18H,4-6,8,11-14H2,1-3H3.
What are the key properties of 2-ethyl-1-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]hexan-1-one?
2-ethyl-1-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]hexan-1-one has a molecular weight of 417.58 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]hexan-1-one is sourced from PubChem (CID 55615001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).