(1,1-dioxo-1,4-thiazinan-4-yl)-(4-propan-2-ylphenyl)methanone;(4-ethylsulfonylpiperidin-1-yl)-(4-propan-2-ylphenyl)methanone

C31H44N2O6S2 — CID 160814577

IUPAC(1,1-dioxo-1,4-thiazinan-4-yl)-(4-propan-2-ylphenyl)methanone;(4-ethylsulfonylpiperidin-1-yl)-(4-propan-2-ylphenyl)methanone
SMILESCC(C)c1ccc(C(=O)N2CCS(=O)(=O)CC2)cc1.CCS(=O)(=O)C1CCN(C(=O)c2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C17H25NO3S.C14H19NO3S/c1-4-22(20,21)16-9-11-18(12-10-16)17(19)15-7-5-14(6-8-15)13(2)3;1-11(2)12-3-5-13(6-4-12)14(16)15-7-9-19(17,18)10-8-15/h5-8,13,16H,4,9-12H2,1-3H3;3-6,11H,7-10H2,1-2H3
InChIKeySESVGCIGXYVZGE-UHFFFAOYSA-N
MW604.84 g/mol
LogP4.53
Rot. Bonds6

About (1,1-dioxo-1,4-thiazinan-4-yl)-(4-propan-2-ylphenyl)methanone;(4-ethylsulfonylpiperidin-1-yl)-(4-propan-2-ylphenyl)methanone

(1,1-dioxo-1,4-thiazinan-4-yl)-(4-propan-2-ylphenyl)methanone;(4-ethylsulfonylpiperidin-1-yl)-(4-propan-2-ylphenyl)methanone (PubChem CID 160814577) has the molecular formula C31H44N2O6S2 and a molecular weight of 604.84 g/mol. Its IUPAC name is (1,1-dioxo-1,4-thiazinan-4-yl)-(4-propan-2-ylphenyl)methanone;(4-ethylsulfonylpiperidin-1-yl)-(4-propan-2-ylphenyl)methanone.

Molecular Properties

Compound Name(1,1-dioxo-1,4-thiazinan-4-yl)-(4-propan-2-ylphenyl)methanone;(4-ethylsulfonylpiperidin-1-yl)-(4-propan-2-ylphenyl)methanone
PubChem CID160814577
Molecular FormulaC31H44N2O6S2
Molecular Weight604.84 g/mol
Exact Mass604.26
IUPAC Name(1,1-dioxo-1,4-thiazinan-4-yl)-(4-propan-2-ylphenyl)methanone;(4-ethylsulfonylpiperidin-1-yl)-(4-propan-2-ylphenyl)methanone
SMILESCC(C)c1ccc(C(=O)N2CCS(=O)(=O)CC2)cc1.CCS(=O)(=O)C1CCN(C(=O)c2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C17H25NO3S.C14H19NO3S/c1-4-22(20,21)16-9-11-18(12-10-16)17(19)15-7-5-14(6-8-15)13(2)3;1-11(2)12-3-5-13(6-4-12)14(16)15-7-9-19(17,18)10-8-15/h5-8,13,16H,4,9-12H2,1-3H3;3-6,11H,7-10H2,1-2H3
InChIKeySESVGCIGXYVZGE-UHFFFAOYSA-N
XLogP4.53
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.84
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1,1-dioxo-1,4-thiazinan-4-yl)-(4-propan-2-ylphenyl)methanone;(4-ethylsulfonylpiperidin-1-yl)-(4-propan-2-ylphenyl)methanone with MolForge

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Related Compounds

1-benzyl-4-(2-(N-(4'-(benzylsulfonyl)benzoyl)-N-methylamino)ethyl)piperidine
CID 197239
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(benzylsulfonyl)-N-methylbenzamide Hydrochloride
CID 197240
Piperidine Derivative 22
CID 10029132
(4-methyl-3-(thiomorpholinosulfonyl)phenyl)(octahydroisoquinolin-2(1H)-yl)methanone
CID 25004638
(2,6-Dimethylphenyl)-[4-methyl-4-[4-[(4-methylsulfonylphenyl)methyl]-1-piperidyl]-1-piperidyl]methanone
CID 511307
[3-(1,1-Dioxo-1lambda-6-thiomorpholine-4-sulfonyl)-4-methyl-phenyl]-(octahydro-isoquinolin-2-yl)-methanone
CID 44446829
1-(4-Biphenylylcarbonyl)-4-(ethylsulfonyl)piperazine
CID 1151587
(4-Phenylphenyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 1151712
[4-({[4-(Tert-butyl)benzyl]sulfonyl}methyl)-4-hydroxypiperidino][3-(trifluoromethyl)phenyl]methanone
CID 1478131
3-(4-Methylpiperazine-1-carbonyl)-10,10-dioxothioxanthen-9-one
CID 2331605
3-(4-Acetylpiperazine-1-carbonyl)-10,10-dioxothioxanthen-9-one
CID 2419771
N-({1-[3-(methylthio)propanoyl]piperidin-3-yl}methyl)biphenyl-4-carboxamide
CID 16191809

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-1,4-thiazinan-4-yl)-(4-propan-2-ylphenyl)methanone;(4-ethylsulfonylpiperidin-1-yl)-(4-propan-2-ylphenyl)methanone?
The IUPAC name of (1,1-dioxo-1,4-thiazinan-4-yl)-(4-propan-2-ylphenyl)methanone;(4-ethylsulfonylpiperidin-1-yl)-(4-propan-2-ylphenyl)methanone (CID 160814577) is (1,1-dioxo-1,4-thiazinan-4-yl)-(4-propan-2-ylphenyl)methanone;(4-ethylsulfonylpiperidin-1-yl)-(4-propan-2-ylphenyl)methanone.
What is the SMILES notation for (1,1-dioxo-1,4-thiazinan-4-yl)-(4-propan-2-ylphenyl)methanone;(4-ethylsulfonylpiperidin-1-yl)-(4-propan-2-ylphenyl)methanone?
The canonical SMILES for (1,1-dioxo-1,4-thiazinan-4-yl)-(4-propan-2-ylphenyl)methanone;(4-ethylsulfonylpiperidin-1-yl)-(4-propan-2-ylphenyl)methanone is CC(C)c1ccc(C(=O)N2CCS(=O)(=O)CC2)cc1.CCS(=O)(=O)C1CCN(C(=O)c2ccc(C(C)C)cc2)CC1.
What is the InChIKey of (1,1-dioxo-1,4-thiazinan-4-yl)-(4-propan-2-ylphenyl)methanone;(4-ethylsulfonylpiperidin-1-yl)-(4-propan-2-ylphenyl)methanone?
The InChIKey is SESVGCIGXYVZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3S.C14H19NO3S/c1-4-22(20,21)16-9-11-18(12-10-16)17(19)15-7-5-14(6-8-15)13(2)3;1-11(2)12-3-5-13(6-4-12)14(16)15-7-9-19(17,18)10-8-15/h5-8,13,16H,4,9-12H2,1-3H3;3-6,11H,7-10H2,1-2H3.
What are the key properties of (1,1-dioxo-1,4-thiazinan-4-yl)-(4-propan-2-ylphenyl)methanone;(4-ethylsulfonylpiperidin-1-yl)-(4-propan-2-ylphenyl)methanone?
(1,1-dioxo-1,4-thiazinan-4-yl)-(4-propan-2-ylphenyl)methanone;(4-ethylsulfonylpiperidin-1-yl)-(4-propan-2-ylphenyl)methanone has a molecular weight of 604.84 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-1,4-thiazinan-4-yl)-(4-propan-2-ylphenyl)methanone;(4-ethylsulfonylpiperidin-1-yl)-(4-propan-2-ylphenyl)methanone is sourced from PubChem (CID 160814577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).