[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-[4-(3-methylsulfonylpropyl)piperidin-1-yl]methanone

C28H38N2O5S2 — CID 147439833

IUPAC[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-[4-(3-methylsulfonylpropyl)piperidin-1-yl]methanone
SMILESC[C@H]1CCC(c2ccccc2)S(=O)(=O)N1Cc1ccc(C(=O)N2CCC(CCCS(C)(=O)=O)CC2)cc1
InChIInChI=1S/C28H38N2O5S2/c1-22-10-15-27(25-8-4-3-5-9-25)37(34,35)30(22)21-24-11-13-26(14-12-24)28(31)29-18-16-23(17-19-29)7-6-20-36(2,32)33/h3-5,8-9,11-14,22-23,27H,6-7,10,15-21H2,1-2H3/t22-,27?/m0/s1
InChIKeyDVZXUPHEYKIKQM-YMQLSTQVSA-N
MW546.76 g/mol
LogP4.42
Rot. Bonds8

About [4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-[4-(3-methylsulfonylpropyl)piperidin-1-yl]methanone

[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-[4-(3-methylsulfonylpropyl)piperidin-1-yl]methanone (PubChem CID 147439833) has the molecular formula C28H38N2O5S2 and a molecular weight of 546.76 g/mol. Its IUPAC name is [4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-[4-(3-methylsulfonylpropyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-[4-(3-methylsulfonylpropyl)piperidin-1-yl]methanone
PubChem CID147439833
Molecular FormulaC28H38N2O5S2
Molecular Weight546.76 g/mol
Exact Mass546.22
IUPAC Name[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-[4-(3-methylsulfonylpropyl)piperidin-1-yl]methanone
SMILESC[C@H]1CCC(c2ccccc2)S(=O)(=O)N1Cc1ccc(C(=O)N2CCC(CCCS(C)(=O)=O)CC2)cc1
InChIInChI=1S/C28H38N2O5S2/c1-22-10-15-27(25-8-4-3-5-9-25)37(34,35)30(22)21-24-11-13-26(14-12-24)28(31)29-18-16-23(17-19-29)7-6-20-36(2,32)33/h3-5,8-9,11-14,22-23,27H,6-7,10,15-21H2,1-2H3/t22-,27?/m0/s1
InChIKeyDVZXUPHEYKIKQM-YMQLSTQVSA-N
XLogP4.42
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.76
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
Benzamide, N-[1-[4-[methyl(phenylsulfonyl)amino]-3-phenylbutyl]-4-piperidinyl]-N-propyl-
CID 478449
(2,6-Dimethylphenyl)-[4-methyl-4-[4-[(4-methylsulfonylphenyl)methyl]-1-piperidyl]-1-piperidyl]methanone
CID 511307
N-ethyl-N-[1-[3-(4-methyl-1-piperidyl)-3-phenyl-propyl]-4-piperidyl]-2-(4-methylsulfonylphenyl)acetamide
CID 3011722
N-ethyl-N-[1-[3-(1-ethylsulfonyl-4-piperidyl)-3-phenyl-propyl]-4-piperidyl]-2-(4-methylsulfonylphenyl)acetamide
CID 3011734
[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
3-(2,6-Dimethylpiperidine-1-carbonyl)-10,10-dioxothioxanthen-9-one
CID 4606799
N-(1,1-dioxidotetrahydro-3-thienyl)-N-isobutyl-3-(piperidin-1-ylsulfonyl)benzamide
CID 16032039

Frequently Asked Questions

What is the IUPAC name of [4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-[4-(3-methylsulfonylpropyl)piperidin-1-yl]methanone?
The IUPAC name of [4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-[4-(3-methylsulfonylpropyl)piperidin-1-yl]methanone (CID 147439833) is [4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-[4-(3-methylsulfonylpropyl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-[4-(3-methylsulfonylpropyl)piperidin-1-yl]methanone?
The canonical SMILES for [4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-[4-(3-methylsulfonylpropyl)piperidin-1-yl]methanone is C[C@H]1CCC(c2ccccc2)S(=O)(=O)N1Cc1ccc(C(=O)N2CCC(CCCS(C)(=O)=O)CC2)cc1.
What is the InChIKey of [4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-[4-(3-methylsulfonylpropyl)piperidin-1-yl]methanone?
The InChIKey is DVZXUPHEYKIKQM-YMQLSTQVSA-N. The full InChI is InChI=1S/C28H38N2O5S2/c1-22-10-15-27(25-8-4-3-5-9-25)37(34,35)30(22)21-24-11-13-26(14-12-24)28(31)29-18-16-23(17-19-29)7-6-20-36(2,32)33/h3-5,8-9,11-14,22-23,27H,6-7,10,15-21H2,1-2H3/t22-,27?/m0/s1.
What are the key properties of [4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-[4-(3-methylsulfonylpropyl)piperidin-1-yl]methanone?
[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-[4-(3-methylsulfonylpropyl)piperidin-1-yl]methanone has a molecular weight of 546.76 g/mol, XLogP of 4.42, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-[4-(3-methylsulfonylpropyl)piperidin-1-yl]methanone is sourced from PubChem (CID 147439833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).