[(3R,5S)-1-[3-(1-aminoethyl)phenyl]sulfonyl-5-phenylpiperidin-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone

C24H31N3O5S2 — CID 169276276

IUPAC[(3R,5S)-1-[3-(1-aminoethyl)phenyl]sulfonyl-5-phenylpiperidin-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESCC(N)c1cccc(S(=O)(=O)N2C[C@H](C(=O)N3CCS(=O)(=O)CC3)C[C@@H](c3ccccc3)C2)c1
InChIInChI=1S/C24H31N3O5S2/c1-18(25)20-8-5-9-23(15-20)34(31,32)27-16-21(19-6-3-2-4-7-19)14-22(17-27)24(28)26-10-12-33(29,30)13-11-26/h2-9,15,18,21-22H,10-14,16-17,25H2,1H3/t18?,21-,22-/m1/s1
InChIKeyHKAJHDAJGIERGA-IPKCRJEZSA-N
MW505.66 g/mol
LogP1.76
Rot. Bonds5

About [(3R,5S)-1-[3-(1-aminoethyl)phenyl]sulfonyl-5-phenylpiperidin-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone

[(3R,5S)-1-[3-(1-aminoethyl)phenyl]sulfonyl-5-phenylpiperidin-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (PubChem CID 169276276) has the molecular formula C24H31N3O5S2 and a molecular weight of 505.66 g/mol. Its IUPAC name is [(3R,5S)-1-[3-(1-aminoethyl)phenyl]sulfonyl-5-phenylpiperidin-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.

Molecular Properties

Compound Name[(3R,5S)-1-[3-(1-aminoethyl)phenyl]sulfonyl-5-phenylpiperidin-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
PubChem CID169276276
Molecular FormulaC24H31N3O5S2
Molecular Weight505.66 g/mol
Exact Mass505.17
IUPAC Name[(3R,5S)-1-[3-(1-aminoethyl)phenyl]sulfonyl-5-phenylpiperidin-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESCC(N)c1cccc(S(=O)(=O)N2C[C@H](C(=O)N3CCS(=O)(=O)CC3)C[C@@H](c3ccccc3)C2)c1
InChIInChI=1S/C24H31N3O5S2/c1-18(25)20-8-5-9-23(15-20)34(31,32)27-16-21(19-6-3-2-4-7-19)14-22(17-27)24(28)26-10-12-33(29,30)13-11-26/h2-9,15,18,21-22H,10-14,16-17,25H2,1H3/t18?,21-,22-/m1/s1
InChIKeyHKAJHDAJGIERGA-IPKCRJEZSA-N
XLogP1.76
TPSA117.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S,5R)-1-[3-(aminomethyl)phenyl]sulfonyl-5-(trifluoromethyl)piperidin-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 166794069
1-[3-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]ethanamine
CID 43585548
[(3S,5S)-1-[[6-(aminomethyl)-2-pyridinyl]sulfonyl]-5-phenylpiperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 166808760
[1-[5-(aminomethyl)thiophen-2-yl]sulfonyl-5-phenylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 175837157
[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
1-[1-[3-(1-aminoethyl)phenyl]sulfonylpiperidin-4-yl]ethanol
CID 106836366
(3S,4R)-4-phenyl-1-(3-propan-2-ylphenyl)sulfonylpyrrolidin-3-amine
CID 120766881
1-[3-(azepan-1-ylsulfonyl)phenyl]propan-1-amine
CID 60873787
[(3S,5S)-1-[5-(aminomethyl)thiophen-2-yl]sulfonyl-5-phenylpiperidin-3-yl]-morpholin-4-ylmethanone
CID 166794029
[4-(benzenesulfonyl)piperazin-1-yl]-[(3R)-1,1-dioxothiolan-3-yl]methanone
CID 9087044
[4-(benzenesulfonyl)piperazin-1-yl]-[(3S)-1,1-dioxothiolan-3-yl]methanone
CID 9087043
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]propan-1-amine
CID 60872652

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[3-(1-aminoethyl)phenyl]sulfonyl-5-phenylpiperidin-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The IUPAC name of [(3R,5S)-1-[3-(1-aminoethyl)phenyl]sulfonyl-5-phenylpiperidin-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (CID 169276276) is [(3R,5S)-1-[3-(1-aminoethyl)phenyl]sulfonyl-5-phenylpiperidin-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.
What is the SMILES notation for [(3R,5S)-1-[3-(1-aminoethyl)phenyl]sulfonyl-5-phenylpiperidin-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The canonical SMILES for [(3R,5S)-1-[3-(1-aminoethyl)phenyl]sulfonyl-5-phenylpiperidin-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is CC(N)c1cccc(S(=O)(=O)N2C[C@H](C(=O)N3CCS(=O)(=O)CC3)C[C@@H](c3ccccc3)C2)c1.
What is the InChIKey of [(3R,5S)-1-[3-(1-aminoethyl)phenyl]sulfonyl-5-phenylpiperidin-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The InChIKey is HKAJHDAJGIERGA-IPKCRJEZSA-N. The full InChI is InChI=1S/C24H31N3O5S2/c1-18(25)20-8-5-9-23(15-20)34(31,32)27-16-21(19-6-3-2-4-7-19)14-22(17-27)24(28)26-10-12-33(29,30)13-11-26/h2-9,15,18,21-22H,10-14,16-17,25H2,1H3/t18?,21-,22-/m1/s1.
What are the key properties of [(3R,5S)-1-[3-(1-aminoethyl)phenyl]sulfonyl-5-phenylpiperidin-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
[(3R,5S)-1-[3-(1-aminoethyl)phenyl]sulfonyl-5-phenylpiperidin-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone has a molecular weight of 505.66 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-1-[3-(1-aminoethyl)phenyl]sulfonyl-5-phenylpiperidin-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 169276276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).