N-[4-[(6-benzyl-3-methyl-1,1-dioxothiazinan-2-yl)methyl]-3-fluorophenyl]-1-methylsulfonylpiperidine-4-carboxamide

C26H34FN3O5S2 — CID 123602228

IUPACN-[4-[(6-benzyl-3-methyl-1,1-dioxothiazinan-2-yl)methyl]-3-fluorophenyl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCC1CCC(Cc2ccccc2)S(=O)(=O)N1Cc1ccc(NC(=O)C2CCN(S(C)(=O)=O)CC2)cc1F
InChIInChI=1S/C26H34FN3O5S2/c1-19-8-11-24(16-20-6-4-3-5-7-20)37(34,35)30(19)18-22-9-10-23(17-25(22)27)28-26(31)21-12-14-29(15-13-21)36(2,32)33/h3-7,9-10,17,19,21,24H,8,11-16,18H2,1-2H3,(H,28,31)
InChIKeyAOCFMNANOXFMQY-UHFFFAOYSA-N
MW551.71 g/mol
LogP3.36
Rot. Bonds7

About N-[4-[(6-benzyl-3-methyl-1,1-dioxothiazinan-2-yl)methyl]-3-fluorophenyl]-1-methylsulfonylpiperidine-4-carboxamide

N-[4-[(6-benzyl-3-methyl-1,1-dioxothiazinan-2-yl)methyl]-3-fluorophenyl]-1-methylsulfonylpiperidine-4-carboxamide (PubChem CID 123602228) has the molecular formula C26H34FN3O5S2 and a molecular weight of 551.71 g/mol. Its IUPAC name is N-[4-[(6-benzyl-3-methyl-1,1-dioxothiazinan-2-yl)methyl]-3-fluorophenyl]-1-methylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(6-benzyl-3-methyl-1,1-dioxothiazinan-2-yl)methyl]-3-fluorophenyl]-1-methylsulfonylpiperidine-4-carboxamide
PubChem CID123602228
Molecular FormulaC26H34FN3O5S2
Molecular Weight551.71 g/mol
Exact Mass551.19
IUPAC NameN-[4-[(6-benzyl-3-methyl-1,1-dioxothiazinan-2-yl)methyl]-3-fluorophenyl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCC1CCC(Cc2ccccc2)S(=O)(=O)N1Cc1ccc(NC(=O)C2CCN(S(C)(=O)=O)CC2)cc1F
InChIInChI=1S/C26H34FN3O5S2/c1-19-8-11-24(16-20-6-4-3-5-7-20)37(34,35)30(19)18-22-9-10-23(17-25(22)27)28-26(31)21-12-14-29(15-13-21)36(2,32)33/h3-7,9-10,17,19,21,24H,8,11-16,18H2,1-2H3,(H,28,31)
InChIKeyAOCFMNANOXFMQY-UHFFFAOYSA-N
XLogP3.36
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.71
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[4-[(6-benzyl-3-methyl-1,1-dioxothiazinan-2-yl)methyl]-3-fluorophenyl]-1-methylsulfonylpiperidine-4-carboxamide with MolForge

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Related Compounds

N-[4-[[3-ethyl-1,1-dioxo-6-(2-phenylethyl)thiazinan-2-yl]methyl]-3-fluorophenyl]-1-methylsulfonylpiperidin-4-amine
CID 123152931
1-methylsulfonyl-N-(4-phenylmethoxyphenyl)piperidine-4-carboxamide
CID 1082619
N-[3-(ethylaminomethyl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 119438350
N-(4-carbamoylphenyl)-1-methylsulfonylpiperidine-4-carboxamide
CID 1081285
N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-1-methylsulfonylpiperidine-4-carboxamide
CID 55892029
N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methylsulfonylpiperidine-4-carboxamide
CID 19408251
N-(3-methylphenyl)-1-methylsulfonylpiperidine-4-carboxamide
CID 17453629
1-methylsulfonyl-N-(4-pyrrol-1-ylphenyl)piperidine-4-carboxamide
CID 110726347
N-(1-methyl-2,3-dihydroindol-5-yl)-1-methylsulfonylpiperidine-4-carboxamide
CID 110729349
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-methylsulfonylpiperidine-4-carboxamide
CID 18141586
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 36822947
N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 24603455

Frequently Asked Questions

What is the IUPAC name of N-[4-[(6-benzyl-3-methyl-1,1-dioxothiazinan-2-yl)methyl]-3-fluorophenyl]-1-methylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[4-[(6-benzyl-3-methyl-1,1-dioxothiazinan-2-yl)methyl]-3-fluorophenyl]-1-methylsulfonylpiperidine-4-carboxamide (CID 123602228) is N-[4-[(6-benzyl-3-methyl-1,1-dioxothiazinan-2-yl)methyl]-3-fluorophenyl]-1-methylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[4-[(6-benzyl-3-methyl-1,1-dioxothiazinan-2-yl)methyl]-3-fluorophenyl]-1-methylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[4-[(6-benzyl-3-methyl-1,1-dioxothiazinan-2-yl)methyl]-3-fluorophenyl]-1-methylsulfonylpiperidine-4-carboxamide is CC1CCC(Cc2ccccc2)S(=O)(=O)N1Cc1ccc(NC(=O)C2CCN(S(C)(=O)=O)CC2)cc1F.
What is the InChIKey of N-[4-[(6-benzyl-3-methyl-1,1-dioxothiazinan-2-yl)methyl]-3-fluorophenyl]-1-methylsulfonylpiperidine-4-carboxamide?
The InChIKey is AOCFMNANOXFMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN3O5S2/c1-19-8-11-24(16-20-6-4-3-5-7-20)37(34,35)30(19)18-22-9-10-23(17-25(22)27)28-26(31)21-12-14-29(15-13-21)36(2,32)33/h3-7,9-10,17,19,21,24H,8,11-16,18H2,1-2H3,(H,28,31).
What are the key properties of N-[4-[(6-benzyl-3-methyl-1,1-dioxothiazinan-2-yl)methyl]-3-fluorophenyl]-1-methylsulfonylpiperidine-4-carboxamide?
N-[4-[(6-benzyl-3-methyl-1,1-dioxothiazinan-2-yl)methyl]-3-fluorophenyl]-1-methylsulfonylpiperidine-4-carboxamide has a molecular weight of 551.71 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(6-benzyl-3-methyl-1,1-dioxothiazinan-2-yl)methyl]-3-fluorophenyl]-1-methylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 123602228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).