[(3S,5R)-1-[3-(aminomethyl)phenyl]sulfonyl-5-(trifluoromethyl)piperidin-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone

C18H24F3N3O5S2 — CID 166794069

IUPAC[(3S,5R)-1-[3-(aminomethyl)phenyl]sulfonyl-5-(trifluoromethyl)piperidin-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESNCc1cccc(S(=O)(=O)N2C[C@@H](C(=O)N3CCS(=O)(=O)CC3)C[C@@H](C(F)(F)F)C2)c1
InChIInChI=1S/C18H24F3N3O5S2/c19-18(20,21)15-9-14(17(25)23-4-6-30(26,27)7-5-23)11-24(12-15)31(28,29)16-3-1-2-13(8-16)10-22/h1-3,8,14-15H,4-7,9-12,22H2/t14-,15+/m0/s1
InChIKeyKWHHSAQFNUFVDR-LSDHHAIUSA-N
MW483.53 g/mol
LogP0.59
Rot. Bonds4

About [(3S,5R)-1-[3-(aminomethyl)phenyl]sulfonyl-5-(trifluoromethyl)piperidin-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone

[(3S,5R)-1-[3-(aminomethyl)phenyl]sulfonyl-5-(trifluoromethyl)piperidin-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (PubChem CID 166794069) has the molecular formula C18H24F3N3O5S2 and a molecular weight of 483.53 g/mol. Its IUPAC name is [(3S,5R)-1-[3-(aminomethyl)phenyl]sulfonyl-5-(trifluoromethyl)piperidin-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.

Molecular Properties

Compound Name[(3S,5R)-1-[3-(aminomethyl)phenyl]sulfonyl-5-(trifluoromethyl)piperidin-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
PubChem CID166794069
Molecular FormulaC18H24F3N3O5S2
Molecular Weight483.53 g/mol
Exact Mass483.11
IUPAC Name[(3S,5R)-1-[3-(aminomethyl)phenyl]sulfonyl-5-(trifluoromethyl)piperidin-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESNCc1cccc(S(=O)(=O)N2C[C@@H](C(=O)N3CCS(=O)(=O)CC3)C[C@@H](C(F)(F)F)C2)c1
InChIInChI=1S/C18H24F3N3O5S2/c19-18(20,21)15-9-14(17(25)23-4-6-30(26,27)7-5-23)11-24(12-15)31(28,29)16-3-1-2-13(8-16)10-22/h1-3,8,14-15H,4-7,9-12,22H2/t14-,15+/m0/s1
InChIKeyKWHHSAQFNUFVDR-LSDHHAIUSA-N
XLogP0.59
TPSA117.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(3S,5S)-1-[[5-(aminomethyl)-3-pyridinyl]sulfonyl]-5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-3-yl]phenyl] 2,2,2-trifluoroacetate
CID 170151072
[(3R,5S)-1-[3-(1-aminoethyl)phenyl]sulfonyl-5-phenylpiperidin-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 169276276
1-[3-(aminomethyl)phenyl]sulfonylpyrrolidine-3,4-diol
CID 106668585
[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]methanone
CID 94117035
[1-(3-bromophenyl)sulfonylpyrrolidin-3-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 175666716
1-[3-(aminomethyl)phenyl]sulfonyl-N-methylpiperidine-4-carboxamide
CID 43579055
cyclopropyl-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 8925087
2-[1-[3-(aminomethyl)phenyl]sulfonylpiperidin-4-yl]oxyethanol
CID 82012695
[4-(3-aminophenyl)sulfonylpiperazin-1-yl]-cyclopropylmethanone
CID 61113905
4-[(3R)-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-1-yl]sulfonyl-N,N-diethylbenzenesulfonamide
CID 162365407
(3R)-3-[4-(3-chlorophenyl)sulfonylpiperazine-1-carbonyl]piperidine-1-carboxamide
CID 9086298
1-[3-(methoxymethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105911

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-1-[3-(aminomethyl)phenyl]sulfonyl-5-(trifluoromethyl)piperidin-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The IUPAC name of [(3S,5R)-1-[3-(aminomethyl)phenyl]sulfonyl-5-(trifluoromethyl)piperidin-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (CID 166794069) is [(3S,5R)-1-[3-(aminomethyl)phenyl]sulfonyl-5-(trifluoromethyl)piperidin-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.
What is the SMILES notation for [(3S,5R)-1-[3-(aminomethyl)phenyl]sulfonyl-5-(trifluoromethyl)piperidin-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The canonical SMILES for [(3S,5R)-1-[3-(aminomethyl)phenyl]sulfonyl-5-(trifluoromethyl)piperidin-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is NCc1cccc(S(=O)(=O)N2C[C@@H](C(=O)N3CCS(=O)(=O)CC3)C[C@@H](C(F)(F)F)C2)c1.
What is the InChIKey of [(3S,5R)-1-[3-(aminomethyl)phenyl]sulfonyl-5-(trifluoromethyl)piperidin-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The InChIKey is KWHHSAQFNUFVDR-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H24F3N3O5S2/c19-18(20,21)15-9-14(17(25)23-4-6-30(26,27)7-5-23)11-24(12-15)31(28,29)16-3-1-2-13(8-16)10-22/h1-3,8,14-15H,4-7,9-12,22H2/t14-,15+/m0/s1.
What are the key properties of [(3S,5R)-1-[3-(aminomethyl)phenyl]sulfonyl-5-(trifluoromethyl)piperidin-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
[(3S,5R)-1-[3-(aminomethyl)phenyl]sulfonyl-5-(trifluoromethyl)piperidin-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone has a molecular weight of 483.53 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-1-[3-(aminomethyl)phenyl]sulfonyl-5-(trifluoromethyl)piperidin-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 166794069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).