(4-ethylpiperazin-1-yl)-[1-(4-methylsulfanylphenyl)sulfonylpiperidin-4-yl]methanone

C19H29N3O3S2 — CID 6498885

IUPAC(4-ethylpiperazin-1-yl)-[1-(4-methylsulfanylphenyl)sulfonylpiperidin-4-yl]methanone
SMILESCCN1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(SC)cc3)CC2)CC1
InChIInChI=1S/C19H29N3O3S2/c1-3-20-12-14-21(15-13-20)19(23)16-8-10-22(11-9-16)27(24,25)18-6-4-17(26-2)5-7-18/h4-7,16H,3,8-15H2,1-2H3
InChIKeyXKXNLENFDBVTDC-UHFFFAOYSA-N
MW411.59 g/mol
LogP1.97
Rot. Bonds5

About (4-ethylpiperazin-1-yl)-[1-(4-methylsulfanylphenyl)sulfonylpiperidin-4-yl]methanone

(4-ethylpiperazin-1-yl)-[1-(4-methylsulfanylphenyl)sulfonylpiperidin-4-yl]methanone (PubChem CID 6498885) has the molecular formula C19H29N3O3S2 and a molecular weight of 411.59 g/mol. Its IUPAC name is (4-ethylpiperazin-1-yl)-[1-(4-methylsulfanylphenyl)sulfonylpiperidin-4-yl]methanone.

Molecular Properties

Compound Name(4-ethylpiperazin-1-yl)-[1-(4-methylsulfanylphenyl)sulfonylpiperidin-4-yl]methanone
PubChem CID6498885
Molecular FormulaC19H29N3O3S2
Molecular Weight411.59 g/mol
Exact Mass411.17
IUPAC Name(4-ethylpiperazin-1-yl)-[1-(4-methylsulfanylphenyl)sulfonylpiperidin-4-yl]methanone
SMILESCCN1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(SC)cc3)CC2)CC1
InChIInChI=1S/C19H29N3O3S2/c1-3-20-12-14-21(15-13-20)19(23)16-8-10-22(11-9-16)27(24,25)18-6-4-17(26-2)5-7-18/h4-7,16H,3,8-15H2,1-2H3
InChIKeyXKXNLENFDBVTDC-UHFFFAOYSA-N
XLogP1.97
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(Phenylsulfonyl)-4-piperidinyl](piperidino)methanone
CID 1084367
(4,4-difluoropiperidin-1-yl)-[(3R)-1-(4-pentan-3-ylsulfonylphenyl)sulfonylpiperidin-3-yl]methanone
CID 162365278
(R)-(4,4-Difluoropiperidin-1-yl)(1-((4-(isopropylsulfonyl)phenyl)sulfonyl)piperidin-3-yl)methanone
CID 162365370
4-[(3R)-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-1-yl]sulfonyl-N,N-diethylbenzenesulfonamide
CID 162365407
(4,4-difluoropiperidin-1-yl)-[(3R)-1-[4-(2-methylpropylsulfonyl)phenyl]sulfonylpiperidin-3-yl]methanone
CID 162365509
1-[1-(Benzenesulfonyl)piperidine-4-carbonyl]piperidine-4-carboxamide
CID 1084370
1-[4-(Benzenesulfonyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 18105480
[1-(4-Fluorophenyl)sulfonylpiperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 1090957
1-[1-(Benzenesulfonyl)piperidine-4-carbonyl]-3-methylpiperidine
CID 4321356
N-cyclopropyl-1-{[4-(methylsulfanyl)phenyl]sulfonyl}piperidine-4-carboxamide
CID 6498937
1-[4-(Benzenesulfonyl)piperazin-1-yl]-3-methylbutan-1-one
CID 717160
1-(4-methylsulfanylphenyl)sulfonyl-N-(2-morpholin-4-ylethyl)piperidine-4-carboxamide
CID 6472594

Frequently Asked Questions

What is the IUPAC name of (4-ethylpiperazin-1-yl)-[1-(4-methylsulfanylphenyl)sulfonylpiperidin-4-yl]methanone?
The IUPAC name of (4-ethylpiperazin-1-yl)-[1-(4-methylsulfanylphenyl)sulfonylpiperidin-4-yl]methanone (CID 6498885) is (4-ethylpiperazin-1-yl)-[1-(4-methylsulfanylphenyl)sulfonylpiperidin-4-yl]methanone.
What is the SMILES notation for (4-ethylpiperazin-1-yl)-[1-(4-methylsulfanylphenyl)sulfonylpiperidin-4-yl]methanone?
The canonical SMILES for (4-ethylpiperazin-1-yl)-[1-(4-methylsulfanylphenyl)sulfonylpiperidin-4-yl]methanone is CCN1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(SC)cc3)CC2)CC1.
What is the InChIKey of (4-ethylpiperazin-1-yl)-[1-(4-methylsulfanylphenyl)sulfonylpiperidin-4-yl]methanone?
The InChIKey is XKXNLENFDBVTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3S2/c1-3-20-12-14-21(15-13-20)19(23)16-8-10-22(11-9-16)27(24,25)18-6-4-17(26-2)5-7-18/h4-7,16H,3,8-15H2,1-2H3.
What are the key properties of (4-ethylpiperazin-1-yl)-[1-(4-methylsulfanylphenyl)sulfonylpiperidin-4-yl]methanone?
(4-ethylpiperazin-1-yl)-[1-(4-methylsulfanylphenyl)sulfonylpiperidin-4-yl]methanone has a molecular weight of 411.59 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylpiperazin-1-yl)-[1-(4-methylsulfanylphenyl)sulfonylpiperidin-4-yl]methanone is sourced from PubChem (CID 6498885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).