1-[4-[(3S)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]sulfonylphenyl]ethanone

C21H23NO4S2 — CID 42113808

IUPAC1-[4-[(3S)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]sulfonylphenyl]ethanone
SMILESCSc1ccc(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C(C)=O)cc3)C2)cc1
InChIInChI=1S/C21H23NO4S2/c1-15(23)16-7-11-20(12-8-16)28(25,26)22-13-3-4-18(14-22)21(24)17-5-9-19(27-2)10-6-17/h5-12,18H,3-4,13-14H2,1-2H3/t18-/m0/s1
InChIKeyMPMIVLJIODUEGT-SFHVURJKSA-N
MW417.55 g/mol
LogP3.89
Rot. Bonds6

About 1-[4-[(3S)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]sulfonylphenyl]ethanone

1-[4-[(3S)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]sulfonylphenyl]ethanone (PubChem CID 42113808) has the molecular formula C21H23NO4S2 and a molecular weight of 417.55 g/mol. Its IUPAC name is 1-[4-[(3S)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(3S)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]sulfonylphenyl]ethanone
PubChem CID42113808
Molecular FormulaC21H23NO4S2
Molecular Weight417.55 g/mol
Exact Mass417.11
IUPAC Name1-[4-[(3S)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]sulfonylphenyl]ethanone
SMILESCSc1ccc(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C(C)=O)cc3)C2)cc1
InChIInChI=1S/C21H23NO4S2/c1-15(23)16-7-11-20(12-8-16)28(25,26)22-13-3-4-18(14-22)21(24)17-5-9-19(27-2)10-6-17/h5-12,18H,3-4,13-14H2,1-2H3/t18-/m0/s1
InChIKeyMPMIVLJIODUEGT-SFHVURJKSA-N
XLogP3.89
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(3R)-3-methylsulfanylpiperidin-1-yl]sulfonylphenyl]ethanone
CID 124856123
4-(3-methylpiperidin-1-yl)sulfonyl-N-(4-methylsulfanylphenyl)benzamide
CID 16811498
3-[[(3S)-1-(4-acetylphenyl)sulfonylpiperidine-3-carbonyl]amino]propanoate
CID 8022586
3-[[(3S)-1-(4-acetylphenyl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid
CID 8022587
N-methyl-1-(4-methylsulfanylphenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 120714741
(4-methylsulfanylphenyl)methyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 46659336
1-[4-(3-phenylazepan-1-yl)sulfonylphenyl]ethanone
CID 90608668
(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 778314
4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoic acid
CID 1132674
4-(3-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 2770974
[1-(3-methylphenyl)sulfonylpiperidin-3-yl]-phenylmethanone
CID 110394558
[1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-(4-methylphenyl)methanone
CID 110394645

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]sulfonylphenyl]ethanone?
The IUPAC name of 1-[4-[(3S)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]sulfonylphenyl]ethanone (CID 42113808) is 1-[4-[(3S)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[4-[(3S)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]sulfonylphenyl]ethanone?
The canonical SMILES for 1-[4-[(3S)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]sulfonylphenyl]ethanone is CSc1ccc(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C(C)=O)cc3)C2)cc1.
What is the InChIKey of 1-[4-[(3S)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]sulfonylphenyl]ethanone?
The InChIKey is MPMIVLJIODUEGT-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23NO4S2/c1-15(23)16-7-11-20(12-8-16)28(25,26)22-13-3-4-18(14-22)21(24)17-5-9-19(27-2)10-6-17/h5-12,18H,3-4,13-14H2,1-2H3/t18-/m0/s1.
What are the key properties of 1-[4-[(3S)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]sulfonylphenyl]ethanone?
1-[4-[(3S)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]sulfonylphenyl]ethanone has a molecular weight of 417.55 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]sulfonylphenyl]ethanone is sourced from PubChem (CID 42113808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).