N-[4-[[3-ethyl-1,1-dioxo-6-(2-phenylethyl)thiazinan-2-yl]methyl]-3-fluorophenyl]-1-methylsulfonylpiperidin-4-amine

C27H38FN3O4S2 — CID 123152931

IUPACN-[4-[[3-ethyl-1,1-dioxo-6-(2-phenylethyl)thiazinan-2-yl]methyl]-3-fluorophenyl]-1-methylsulfonylpiperidin-4-amine
SMILESCCC1CCC(CCc2ccccc2)S(=O)(=O)N1Cc1ccc(NC2CCN(S(C)(=O)=O)CC2)cc1F
InChIInChI=1S/C27H38FN3O4S2/c1-3-25-12-14-26(13-9-21-7-5-4-6-8-21)37(34,35)31(25)20-22-10-11-24(19-27(22)28)29-23-15-17-30(18-16-23)36(2,32)33/h4-8,10-11,19,23,25-26,29H,3,9,12-18,20H2,1-2H3
InChIKeyWLURXYLDNMLLNG-UHFFFAOYSA-N
MW551.75 g/mol
LogP4.37
Rot. Bonds9

About N-[4-[[3-ethyl-1,1-dioxo-6-(2-phenylethyl)thiazinan-2-yl]methyl]-3-fluorophenyl]-1-methylsulfonylpiperidin-4-amine

N-[4-[[3-ethyl-1,1-dioxo-6-(2-phenylethyl)thiazinan-2-yl]methyl]-3-fluorophenyl]-1-methylsulfonylpiperidin-4-amine (PubChem CID 123152931) has the molecular formula C27H38FN3O4S2 and a molecular weight of 551.75 g/mol. Its IUPAC name is N-[4-[[3-ethyl-1,1-dioxo-6-(2-phenylethyl)thiazinan-2-yl]methyl]-3-fluorophenyl]-1-methylsulfonylpiperidin-4-amine.

Molecular Properties

Compound NameN-[4-[[3-ethyl-1,1-dioxo-6-(2-phenylethyl)thiazinan-2-yl]methyl]-3-fluorophenyl]-1-methylsulfonylpiperidin-4-amine
PubChem CID123152931
Molecular FormulaC27H38FN3O4S2
Molecular Weight551.75 g/mol
Exact Mass551.23
IUPAC NameN-[4-[[3-ethyl-1,1-dioxo-6-(2-phenylethyl)thiazinan-2-yl]methyl]-3-fluorophenyl]-1-methylsulfonylpiperidin-4-amine
SMILESCCC1CCC(CCc2ccccc2)S(=O)(=O)N1Cc1ccc(NC2CCN(S(C)(=O)=O)CC2)cc1F
InChIInChI=1S/C27H38FN3O4S2/c1-3-25-12-14-26(13-9-21-7-5-4-6-8-21)37(34,35)31(25)20-22-10-11-24(19-27(22)28)29-23-15-17-30(18-16-23)36(2,32)33/h4-8,10-11,19,23,25-26,29H,3,9,12-18,20H2,1-2H3
InChIKeyWLURXYLDNMLLNG-UHFFFAOYSA-N
XLogP4.37
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.75
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[(6-benzyl-3-methyl-1,1-dioxothiazinan-2-yl)methyl]-3-fluorophenyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 123602228
N-cyclopentyl-4-ethyl-3-fluoroaniline
CID 118342641
ethane;N-(4-methylphenyl)-1-methylsulfonylpiperidin-4-amine
CID 144986439
2-methoxy-4-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,4-diamine
CID 63669829
2-amino-5-[(1-methylsulfonylpiperidin-4-yl)amino]benzonitrile
CID 115499159
5-[1-fluoro-7-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155764376
4-[(4-ethylcyclohexyl)amino]-2-fluorobenzoic acid
CID 113319767
N-[3-[(1-ethylpiperidin-4-yl)amino]phenyl]methanesulfonamide
CID 28731349
1-[4-[3-fluoro-4-[[3-methyl-6-[4-(4-methylphenyl)butyl]-1,1-dioxothiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone
CID 123640538
N-(2-methoxyphenyl)-1-methylsulfonylpiperidin-4-amine
CID 4270050
N-[1-(3-fluorophenyl)propan-2-yl]-1-methylsulfonylpiperidin-4-amine
CID 115708819
N-(1-benzylsulfonylpiperidin-4-yl)-4,6-dimethylpyrimidin-2-amine
CID 133306595

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-ethyl-1,1-dioxo-6-(2-phenylethyl)thiazinan-2-yl]methyl]-3-fluorophenyl]-1-methylsulfonylpiperidin-4-amine?
The IUPAC name of N-[4-[[3-ethyl-1,1-dioxo-6-(2-phenylethyl)thiazinan-2-yl]methyl]-3-fluorophenyl]-1-methylsulfonylpiperidin-4-amine (CID 123152931) is N-[4-[[3-ethyl-1,1-dioxo-6-(2-phenylethyl)thiazinan-2-yl]methyl]-3-fluorophenyl]-1-methylsulfonylpiperidin-4-amine.
What is the SMILES notation for N-[4-[[3-ethyl-1,1-dioxo-6-(2-phenylethyl)thiazinan-2-yl]methyl]-3-fluorophenyl]-1-methylsulfonylpiperidin-4-amine?
The canonical SMILES for N-[4-[[3-ethyl-1,1-dioxo-6-(2-phenylethyl)thiazinan-2-yl]methyl]-3-fluorophenyl]-1-methylsulfonylpiperidin-4-amine is CCC1CCC(CCc2ccccc2)S(=O)(=O)N1Cc1ccc(NC2CCN(S(C)(=O)=O)CC2)cc1F.
What is the InChIKey of N-[4-[[3-ethyl-1,1-dioxo-6-(2-phenylethyl)thiazinan-2-yl]methyl]-3-fluorophenyl]-1-methylsulfonylpiperidin-4-amine?
The InChIKey is WLURXYLDNMLLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38FN3O4S2/c1-3-25-12-14-26(13-9-21-7-5-4-6-8-21)37(34,35)31(25)20-22-10-11-24(19-27(22)28)29-23-15-17-30(18-16-23)36(2,32)33/h4-8,10-11,19,23,25-26,29H,3,9,12-18,20H2,1-2H3.
What are the key properties of N-[4-[[3-ethyl-1,1-dioxo-6-(2-phenylethyl)thiazinan-2-yl]methyl]-3-fluorophenyl]-1-methylsulfonylpiperidin-4-amine?
N-[4-[[3-ethyl-1,1-dioxo-6-(2-phenylethyl)thiazinan-2-yl]methyl]-3-fluorophenyl]-1-methylsulfonylpiperidin-4-amine has a molecular weight of 551.75 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-ethyl-1,1-dioxo-6-(2-phenylethyl)thiazinan-2-yl]methyl]-3-fluorophenyl]-1-methylsulfonylpiperidin-4-amine is sourced from PubChem (CID 123152931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).