1-(3-methylbutyl)-3-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]pyrrolidin-2-one

C23H35N3O3S — CID 91925909

IUPAC1-(3-methylbutyl)-3-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]pyrrolidin-2-one
SMILESCC(C)CCN1CCC(N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)C1=O
InChIInChI=1S/C23H35N3O3S/c1-18(2)9-11-25-12-10-22(23(25)27)24-13-15-26(16-14-24)30(28,29)21-8-7-19-5-3-4-6-20(19)17-21/h7-8,17-18,22H,3-6,9-16H2,1-2H3
InChIKeyZYFZSJSIIZBADR-UHFFFAOYSA-N
MW433.62 g/mol
LogP2.52
Rot. Bonds6

About 1-(3-methylbutyl)-3-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]pyrrolidin-2-one

1-(3-methylbutyl)-3-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]pyrrolidin-2-one (PubChem CID 91925909) has the molecular formula C23H35N3O3S and a molecular weight of 433.62 g/mol. Its IUPAC name is 1-(3-methylbutyl)-3-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-methylbutyl)-3-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]pyrrolidin-2-one
PubChem CID91925909
Molecular FormulaC23H35N3O3S
Molecular Weight433.62 g/mol
Exact Mass433.24
IUPAC Name1-(3-methylbutyl)-3-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]pyrrolidin-2-one
SMILESCC(C)CCN1CCC(N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)C1=O
InChIInChI=1S/C23H35N3O3S/c1-18(2)9-11-25-12-10-22(23(25)27)24-13-15-26(16-14-24)30(28,29)21-8-7-19-5-3-4-6-20(19)17-21/h7-8,17-18,22H,3-6,9-16H2,1-2H3
InChIKeyZYFZSJSIIZBADR-UHFFFAOYSA-N
XLogP2.52
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.62
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one
CID 91913096
3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one
CID 91913089
1-(3-methylbutyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
CID 113075040
1-(3-methylbutyl)-3-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-2-one
CID 91925893
1-(3-methylbutylsulfonyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
CID 56549461
2-(2-methoxyethyl)-9-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-4,6,7,8,10,10a-hexahydro-3H-pyrazino[1,2-a][1,4]diazepin-1-one
CID 154579939
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-methylpiperazine
CID 32737600
2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-(3-methylbutyl)acetamide
CID 9258084
[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]methanamine
CID 28706848
1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propan-2-one
CID 110665602
1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-amine
CID 28804108
N-methyl-1-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]methanamine;hydrochloride
CID 119978069

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-3-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]pyrrolidin-2-one?
The IUPAC name of 1-(3-methylbutyl)-3-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]pyrrolidin-2-one (CID 91925909) is 1-(3-methylbutyl)-3-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-(3-methylbutyl)-3-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]pyrrolidin-2-one?
The canonical SMILES for 1-(3-methylbutyl)-3-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]pyrrolidin-2-one is CC(C)CCN1CCC(N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)C1=O.
What is the InChIKey of 1-(3-methylbutyl)-3-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]pyrrolidin-2-one?
The InChIKey is ZYFZSJSIIZBADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O3S/c1-18(2)9-11-25-12-10-22(23(25)27)24-13-15-26(16-14-24)30(28,29)21-8-7-19-5-3-4-6-20(19)17-21/h7-8,17-18,22H,3-6,9-16H2,1-2H3.
What are the key properties of 1-(3-methylbutyl)-3-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]pyrrolidin-2-one?
1-(3-methylbutyl)-3-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]pyrrolidin-2-one has a molecular weight of 433.62 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-3-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 91925909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).