(1-butylsulfonylpiperidin-4-yl)-[4-(4-ethylbenzoyl)piperazin-1-yl]methanone

C23H35N3O4S — CID 55766941

IUPAC(1-butylsulfonylpiperidin-4-yl)-[4-(4-ethylbenzoyl)piperazin-1-yl]methanone
SMILESCCCCS(=O)(=O)N1CCC(C(=O)N2CCN(C(=O)c3ccc(CC)cc3)CC2)CC1
InChIInChI=1S/C23H35N3O4S/c1-3-5-18-31(29,30)26-12-10-21(11-13-26)23(28)25-16-14-24(15-17-25)22(27)20-8-6-19(4-2)7-9-20/h6-9,21H,3-5,10-18H2,1-2H3
InChIKeySYPJMSMAUKPUPE-UHFFFAOYSA-N
MW449.62 g/mol
LogP2.38
Rot. Bonds7

About (1-butylsulfonylpiperidin-4-yl)-[4-(4-ethylbenzoyl)piperazin-1-yl]methanone

(1-butylsulfonylpiperidin-4-yl)-[4-(4-ethylbenzoyl)piperazin-1-yl]methanone (PubChem CID 55766941) has the molecular formula C23H35N3O4S and a molecular weight of 449.62 g/mol. Its IUPAC name is (1-butylsulfonylpiperidin-4-yl)-[4-(4-ethylbenzoyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1-butylsulfonylpiperidin-4-yl)-[4-(4-ethylbenzoyl)piperazin-1-yl]methanone
PubChem CID55766941
Molecular FormulaC23H35N3O4S
Molecular Weight449.62 g/mol
Exact Mass449.23
IUPAC Name(1-butylsulfonylpiperidin-4-yl)-[4-(4-ethylbenzoyl)piperazin-1-yl]methanone
SMILESCCCCS(=O)(=O)N1CCC(C(=O)N2CCN(C(=O)c3ccc(CC)cc3)CC2)CC1
InChIInChI=1S/C23H35N3O4S/c1-3-5-18-31(29,30)26-12-10-21(11-13-26)23(28)25-16-14-24(15-17-25)22(27)20-8-6-19(4-2)7-9-20/h6-9,21H,3-5,10-18H2,1-2H3
InChIKeySYPJMSMAUKPUPE-UHFFFAOYSA-N
XLogP2.38
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cyclopentyl-[4-(4-ethylbenzoyl)piperazin-1-yl]methanone
CID 84546397
(4-propylphenyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 47886259
1-[4-(1-butylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 55887149
1-[4-(1-propylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]ethanone
CID 113003864
2-[4-(4-ethylbenzoyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120975159
(4-ethylpiperazin-1-yl)-(1-propylsulfonylpiperidin-4-yl)methanone
CID 113003728
octyl 1-(4-ethylbenzoyl)piperidine-4-carboxylate
CID 91737596
(3S,4S)-1-(1-butylsulfonylpiperidine-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 120952490
[1-[1-(4-hexylbenzoyl)piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 42881294
cyclobutyl-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]methanone
CID 110803821
(4-chlorophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 777474
1-[4-(1-ethylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]ethanone
CID 113003863

Frequently Asked Questions

What is the IUPAC name of (1-butylsulfonylpiperidin-4-yl)-[4-(4-ethylbenzoyl)piperazin-1-yl]methanone?
The IUPAC name of (1-butylsulfonylpiperidin-4-yl)-[4-(4-ethylbenzoyl)piperazin-1-yl]methanone (CID 55766941) is (1-butylsulfonylpiperidin-4-yl)-[4-(4-ethylbenzoyl)piperazin-1-yl]methanone.
What is the SMILES notation for (1-butylsulfonylpiperidin-4-yl)-[4-(4-ethylbenzoyl)piperazin-1-yl]methanone?
The canonical SMILES for (1-butylsulfonylpiperidin-4-yl)-[4-(4-ethylbenzoyl)piperazin-1-yl]methanone is CCCCS(=O)(=O)N1CCC(C(=O)N2CCN(C(=O)c3ccc(CC)cc3)CC2)CC1.
What is the InChIKey of (1-butylsulfonylpiperidin-4-yl)-[4-(4-ethylbenzoyl)piperazin-1-yl]methanone?
The InChIKey is SYPJMSMAUKPUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O4S/c1-3-5-18-31(29,30)26-12-10-21(11-13-26)23(28)25-16-14-24(15-17-25)22(27)20-8-6-19(4-2)7-9-20/h6-9,21H,3-5,10-18H2,1-2H3.
What are the key properties of (1-butylsulfonylpiperidin-4-yl)-[4-(4-ethylbenzoyl)piperazin-1-yl]methanone?
(1-butylsulfonylpiperidin-4-yl)-[4-(4-ethylbenzoyl)piperazin-1-yl]methanone has a molecular weight of 449.62 g/mol, XLogP of 2.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butylsulfonylpiperidin-4-yl)-[4-(4-ethylbenzoyl)piperazin-1-yl]methanone is sourced from PubChem (CID 55766941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).